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# Nernst Effect and Anomalous Transport in Cuprates: A Preformed-Pair Alternative to the Vortex Scenario

## I Introduction

The extent to which the normal state of the high $`T_c`$ superconductors is anomalous has long been debated. The most conclusive evidence for a break-down of Fermi liquid theory has appeared relatively recently via a (pseudo)gap in the fermionic spectrum with onset temperature $`T^{}`$. Recent NernstXu et al. (2000); Wang et al. (2001) and ac conductivityCorson et al. (1999) experiments have led to some of the most exotic indications for this pseudogap which, it is claimed, appear in the form of “vortices above $`T_c`$”. More generally (but not universally) one associates the complex of pseudogap phenomena with some form of precursor superconductivity. While normal state vortices are most closely associated with the well known phase fluctuation scenarioEmery and Kivelson (1995), a primary goal of this paper is to address these same anomalous transport dataWang et al. (2001); Corson et al. (1999) within the alternative pair fluctuation schemeRanderia (1995); Chen et al. (1998). In the process, we present a natural extension of time dependent Ginsburg-Landau (TDGL) theory and associated transport coefficients which addresses higher temperatures $`T^{}`$ well outside the usual limited range of applicability near $`T_c`$. It necessarily follows that the bosons appear as quantum rather than classical fields.

The pair fluctuations which we discuss here have as a natural antecedent the Gaussian fluctuations of TDGL. Indeed, when pseudogap effects are weak ($`T^{}T_c`$) TDGL theory has been found to provide a reasonably good Larkin and Varlamov (2001); Ullah and Dorsey (1991); Ussishkin et al. (2002) representation of the non-critical fluctuation regime in the high temperature superconductors. In this way the presence of “pre-formed pairs” has been demonstrated, albeit, in the narrow temperature window near $`T_c`$. Two important features of the cuprates suggest that BCS theory is not applicable in that dominant fraction of the phase diagram associated with the pseudogap phase. The anomalously short coherence length $`\xi `$ in the cuprates combined with the observation of a non-vanishing excitation gap present at the onset of superconductivity has motivated a number of authorsRanderia (1995); Chen et al. (1998) to contemplate stronger than BCS attraction so that the bosonic degrees of freedom appear at a temperature $`T^{}`$ which may be significantly larger than $`T_c`$. Below $`T_c`$ the counterpart of these pre-formed pairs appears as non-condensed bosons. The resulting superconducting state is mid-way between BCS and Bose Einstein condensation (BEC)Leggett (1980); Nozières and Schmitt-Rink (1985); Randeria (1995). One can, moreover, establishJS  that this BCS-BEC crossover approach is closely related to (Hartree-approximated) TDGL theory.

Bosonic degrees of freedom are, in fact, stabilized by going beyond the usualLarkin and Varlamov (2001); Ussishkin et al. (2002) Gaussian approximation. When their interactions are included at the self consistent Hartree levelHassing ; JS  a fermionic pseudogap necessarily appears; as a result of this depletion of the density of states, there are fewer fermions to which bosonic states can decay. At the Hartree level the presence of bosons and the existence of a gap in the fermionic spectrum are two sides of the same coin. These pair fluctuation approaches differ from other boson-fermion modelsGeshkenbein  of high temperature superconductors because here the bosons naturally dissociate into fermions, and similarly fermion pairs may recombine.

Hartree approaches to pair fluctuations also differ from the widely discussed phase fluctuation scenario which focuses on fluctuations in the order parameter, and underlying Mott physics. In the pair fluctuation approach the emphasis is on the observed small $`\xi `$. Because it is a mean field theory, this scheme is not appropriate to the critical regime and critical exponents here belong to the Gaussian rather than $`3dXY`$ class. While Coulombic effects are profound for order parameter fluctuations in the ordered state, here they are less important, for precisely the same reasons that they are omitted in traditional TDGLLarkin and Varlamov (2001). As in BCS theory, Coulomb interactions may also enter the binding and unbinding of pairs insofar as they renormalize or even, for non-$`s`$ wave superconductorsD.Z. Liu and K. Levin (1997), stabilize the attraction between fermions.

While there are microscopic theoriesLarkin and Varlamov (2001) which serve to justify TDGL, the related diagrammatic formalism can become prohibitively complex and as a consequence, the bosonic contributions to transport properties are more readily deducedLarkin and Varlamov (2001) using TDGL theory directly. This, then, leads to the present focus on establishing a quantum extension of TDGL which is thereby amenable to detailed transport studies, at higher temperatures $`T^{}`$. To proceed, we construct a simplified model of charged bosons subject to quantum dissipation, which has TDGL (with a non-BCS parameter set) as its special limit. Pair fluctuations involve the continuous dissociation and recombination of fermion pairs. To simulate this behavior we follow Caldeira and Leggett and treat the fermions as reservoir harmonic oscillatorsCaldeira and Leggett (1983); Francisco Guinea (1984) coupled to the bosons. Coulomb and hard core interactions between bosons are treated at the same level as in Hartree-approximated TDGL.

We end by summarizing the key experiments we will address here. We focus on those experiments where the bosonic contributions dominate over their fermionic counterparts. It is convenient to define the electrical current $`𝐉^\mathrm{𝟎}=\sigma 𝐄+\alpha (T)`$. In contrast to the behavior in a Fermi liquid, a sizeable Nernst signal $`\nu `$ (reflecting a combination of components of the $`\alpha `$ and $`\sigma `$ tensorsWang et al. (2001)) appears at an onset temperature appreciably above $`T_c`$, called $`T_\nu ^{}`$; this temperature is loosely associated with $`T^{}`$. In the insulating phase, the thermoelectric response function $`\alpha _{xy}`$, as well as $`\nu `$ vanish at $`T=0`$. Precursor effects are similarly observedCorson et al. (1999) in the imaginary component, $`\sigma _2`$, of $`\sigma `$ at $`100\mathrm{GHz}`$, which set in below $`T_\sigma ^{}`$, but appreciably above $`T_c`$. Thus far, these onset temperatures are significantly below their counterparts for $`\alpha _{xy}`$. Moreover, for the range of frequencies measured, these complex conductivity data can be fitCorson et al. (1999) to a rescaled Kosterlitz-Thouless form which allows extraction of a phase correlation time $`\tau ^{}(T)`$. In view of the above $`\sigma `$ and $`\alpha `$ experiments, it has seemed rather mysterious that the diamagnetic magnetizationWang et al. (2001), has a relatively non-existent normal state precursor.

Finally, the dc resistivity has been measured somewhat systematicallyWatanabe1997PRL ; Leridon2001PRL ; Curras  in the underdoped regime. There is evidence for an onset temperature $`T_\rho ^{}`$ of roughly the same order of magnitude as in the other transport experiments. At this temperature an enhancement of the conductivity is evident. However, the magnitude of the deviation from the fermionic contribution is not noticeably large except in the immediate vicinity of $`T_c`$. Analysis of these data do, however, depend on assigning a particular temperature dependence to this background fermionic contribution.

## II The Uncorrelated Boson Model

### II.1 Revisiting Time Dependent Ginsburg Landau Theory

The time dependent Ginsberg-Landau equation (TDGL)

$$\begin{array}{c}\gamma \left(i\frac{}{t}q\phi (𝐱,t)\right)\psi (𝐱,t)=\frac{\left(iq𝐀(𝐱,t)\right)^2}{2m}\psi (𝐱,t)\hfill \\ \hfill +a_0(T)\psi (𝐱,t)+a^{}|\psi (𝐱,t)|^2\psi (𝐱,t)+D(𝐱,t)\end{array}$$
(1)
is a natural starting point for characterizing the dynamics of bosons. This equation describes the fluctuational regime of conventional superconductors in the vicinity of $`T_c`$, where the bosonic degrees of freedom are represented by the wavefunction $`\psi (𝐱,t)`$. Here $`|q|=2e`$ represents the bosonic charge, ($`\phi `$, $`𝐀`$) is the electromagnetic potential which determines the EM fields via the usual formulae $`𝐄(𝐱,t)=\phi (𝐱,t)\frac{}{t}𝐀(𝐱,t)`$, and $`𝐁(𝐱,t)=\times 𝐀(𝐱,t)`$. The units adopted in this paper correspond to SI, with $`\mathrm{}=ϵ_0=k_B=1`$. The dynamics is importantly controlled by $`D(𝐱,t)`$ which is a white noise function satisfying

$$D^{}(𝐱^{}t^{})D(𝐱,t)=2\gamma _2T\delta (tt^{})\delta (𝐱𝐱^{}),$$
(2)
Generally we contemplate complex $`\gamma `$ with $`\gamma _2\mathrm{Im}\gamma `$ and $`\gamma _1\mathrm{Re}\gamma `$.

In this paper we focus on a description in which bosonic degrees of freedom may be treated as uncorrelated. For the TDGL case this corresponds to applying a Hartree approximation to Eq. (1) so that,

$$\begin{array}{c}\gamma \left(i\frac{}{t}q\phi (𝐱,t)\right)\psi (𝐱,t)=\frac{\left(iq𝐀(𝐱,t)\right)^2}{2m}\psi (𝐱,t)\hfill \\ \hfill +a(T)\psi (𝐱,t)+D(𝐱,t),\end{array}$$
(3)
Here $`a(T)`$ represents the (absolute value of the) bosonic chemical potential which vanishes at the superconducting transition temperature $`T_c`$, which is to be distinguished from $`T_c^{\text{mf}}`$ at which $`a_0=0`$. Frequently one ignores the quartic term altogether, as in strict Gaussian fluctuation theoriesUssishkin et al. (2002). An interpretation as well as justification for TDGL can be provided by microscopic T-matrix approaches, based on the well known Aslamazov-Larkin diagramsLarkin and Varlamov (2001). With the inclusion of Hartree effectsHassing  the fluctuations have characteristic Gaussian exponents while Hartree self consistency contributions lead to a slightly modified T-matrix schemePatton (1971).

At the more macroscopic level of Eq.(1) the fermions in a superconductor are irrelevant. Nevertheless, microscopic theory makes it clear that the bosonic degrees of freedom correspond to fermion pairs; moreover, it is the fermions which are ultimately responsible for the complex noise parameter $`\gamma `$. The self consistent Hartree approximation introduces a fermionic exitation gapHassing  (or “pseudogap”) which is present at the onset of superconductivity. This depletion in the density of states is responsible for the fact that the transition temperature (contained in $`a(T)`$) is lowered, relative to $`T_c^{\text{mf}}`$.

Despite its significant success in describing conventional superconducting fluctuations, TDGL has known limitationswords . In the context of understanding high $`T_c`$ superconductors, one of the most serious of these is the necessity of introducing artificial cut-offs in the fluctuational spectrumSilva , often to depress the fluctuational contributions to transport. Other extensions of TDGL have been proposed which involve introducing a modificationGeshkenbein  to the BCS-derived parameter set of Eq.(1), although for some experimentsUssishkin et al. (2002) strict BCS theory appears to work quite well.

What is most perplexing about high $`T_c`$ superconductors is the appearance of “pseudogap” effects with onset temperature $`T^{}`$. As $`T^{}`$ progressively increases away from $`T_c`$, a strict BCS approach to fluctuation-based calculations of transport appears to be invalidatedUssishkin et al. (2002). It is the premise of the present paper that the precursor superconductivity of the pseudogap phase evolves continuously from the conventional fluctuation behavior seen, for example, in overdoped high $`T_c`$ samples. While one does not expect TDGL to hold for $`T`$ significantly larger than $`T_c`$, our goal here is to propose a natural extension of this theory appropriate for $`T`$ well above $`T_c`$. In this regime, the relaxation time of the bosons becomes comparable to or smaller than $`\mathrm{}/k_BT`$; thus, the classical fluctuation-dissipation in TDGL should be replaced by a suitable quantum counterpart. In this way we treat $`\psi `$ in Eq.(1) as a field theoretic operator representing the annihilation of bosons. One of the most important parameters in this extended TDGL theory is $`T^{}`$ which will enter into the bosonic chemical potential. This is the temperature at which the number of bosons vanishes. One may view $`T^{}`$ alternatively as the onset of the fermionic pseudogap. These two viewpoints are two sides of the same coin, since bosons disappear or dissociate when fermions are no longer bound.

### II.2 Pre-Formed Pair Model: Extended TDGL

To gain a deeper understanding of the essence of TDGL and of its prior success away from the pseudogap (or underdoped) regimeUssishkin et al. (2002), we thus study a Hamiltonian describing bosons on a $`d`$-dimensional lattice coupled to a quantum reservoir. Our treatment of the reservoir has strong similarities to the approach of Caldeira and LeggettCaldeira and Leggett (1983). We consider

$$\begin{array}{c}H=\underset{\mathrm{𝐮𝐱}}{}\epsilon _{\mathrm{𝐮𝐱}}\psi _𝐱^{}(t)\mathrm{exp}\left(iqC_{\mathrm{𝐮𝐱}}(t)\right)\psi _{𝐱+𝐮}(t)\hfill \\ \hfill +\underset{𝐱}{}q\phi \psi ^{}\psi +\underset{i𝐱}{}\left\{(a_i+q\phi )w_i^{}w_i+\eta _i\psi ^{}w_i+\eta _i^{}w_i^{}\psi \right\}\\ \hfill +\underset{i𝐱}{}\left\{(b_iq\phi )v_i^{}v_i+\zeta _i\psi ^{}v_i^{}+\zeta _i^{}v_i\psi \right\}.\end{array}$$
(4)
Here $`\psi _𝐱(t)`$ is the boson annihilation operator at lattice site $`𝐱`$ and time $`t`$, Annihilation operators for the reservoir, $`w_i`$ and $`v_i`$ (with infinitesimal coupling constants $`\eta _i`$ and $`\zeta _i`$), are associated with positive and negative frequencies respectively, although the energies $`a_i`$’s and $`b_i`$’s are all positive. That two sets of reservoir operators are necessary will become clear later when we compare with standard TDGL.

Here $`\epsilon _{\mathrm{𝐮𝐱}}`$ is the hopping matrix element of the bosons, to be distinguished from its electronic counterpart, and $`C_{\mathrm{𝐮𝐱}}(t)_0^1dsu_aA_a(𝐱+s𝐮,t)`$. Surface effects appear via the $`𝐱`$ dependence of $`\epsilon _{\mathrm{𝟎}𝐱}`$ which also contains the Hartree interaction between bosons.

The equations of motion of the system are given by

$`\left(i{\displaystyle \frac{}{t}}q\phi (𝐱,t)\right)\psi _𝐱(t)`$ $`={\displaystyle \underset{𝐮}{}}\epsilon _{\mathrm{𝐮𝐱}}\mathrm{exp}\left(iqC_{\mathrm{𝐮𝐱}}(t)\right)\psi _{𝐱+𝐮}(t)`$
$`+{\displaystyle \underset{i}{}}`$ $`\eta _{i𝐱}w_{i𝐱}(t)+{\displaystyle \underset{i}{}}\zeta _{i𝐱}v_{i𝐱}^{}(t),`$ (5a)
$`\left(i{\displaystyle \frac{}{t}}q\phi (𝐱,t)\right)w_{i𝐱}(t)`$ $`=a_{i𝐱}w_{i𝐱}(t)+\eta _{i𝐱}^{}\psi _𝐱(t),`$ (5b)
$`\left(i{\displaystyle \frac{}{t}}q\phi (𝐱,t)\right)v_{i𝐱}^{}(t)`$ $`=b_{i𝐱}v_{i𝐱}^{}(t)\zeta _{i𝐱}^{}\psi _𝐱(t).`$ (5c)
This model is manifestly gauge invariant.

We solve Eqs. (5b) and (5c) in the temporal gauge ($`\phi (𝐱,t)0`$) to express $`w_i`$ and $`v_i^{}`$ in terms of both $`\psi _𝐱(t)`$ and their values at an initial time $`t_0\mathrm{}`$. Substituting into Eq. (5a), we find

$$\begin{array}{c}i\frac{}{t}\psi _𝐱(t)=\underset{𝐮}{}\epsilon _{\mathrm{𝐮𝐱}}\mathrm{exp}\left(iqC_{\mathrm{𝐮𝐱}}\right)\psi _{𝐱+𝐮}(t)\hfill \\ \hfill i_{t_0}^tdt^{}\mathrm{\Sigma }_2(tt^{},T_𝐱)\psi _𝐱(t^{})+D_𝐱(t),\end{array}$$
(6)
where $`T_𝐱`$ is the local temperature and $`\mathrm{\Sigma }_2(t)`$ the Fourier transform of

$$\stackrel{~}{\mathrm{\Sigma }_2}(\omega )2\pi \underset{i}{}|\eta _i|^2\delta (\omega a_i)2\pi \underset{i}{}|\zeta _i|^2\delta (\omega +b_i),$$
(7)
It is reasonable to assume that this self energy, like any other, is smooth and that it vanishes as $`\omega \pm \mathrm{}`$. Here

$$\begin{array}{c}D_𝐱(t)\underset{i}{}\mathrm{exp}\left(ia_{i𝐱}(tt_0)\right)\eta _{i𝐱}w_{i𝐱}(t_0)\hfill \\ \hfill +\underset{i}{}\mathrm{exp}\left(+ib_{i𝐱}(tt_0)\right)\zeta _{i𝐱}v_{i𝐱}^{}(t_0)\end{array}$$
(8)
is a function which represents a generalized or quantum noise. The coupling between the $`\psi `$ field and each reservoir field is infinitesimal, so that the reservoir satisfies ideal Bose statistics and

$$\begin{array}{c}D_𝐱^{}(t^{})^{}D_𝐱(t)=\delta _{\mathrm{𝐱𝐱}^{}}\frac{\mathrm{d}\omega }{2\pi }\stackrel{~}{\mathrm{\Sigma }_2}(\omega ,T_𝐱)b(\omega ,T_𝐱)\hfill \\ \hfill \mathrm{exp}\left(i\omega (tt^{})\right),\end{array}$$
(9)
with $`b(\omega ,T)1/\left(\mathrm{exp}(\omega /T)1\right)`$ the Bose function. The physics of the bosons, transport, magnetization, specific heat, density, etc, are governed by Eqs. (6) and (9).

The reservoir parameters $`a_i`$, $`b_i`$, $`\eta _i`$ and $`\zeta _i`$ are all subsumed into the boson self energy $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$. From this point forward we ignore these quantities in favor of the boson self energy. Moreover, $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$ depends only on $`\omega `$ for our localized reservoir. This simplification is supported principally by the fact that this model captures the key physics found in microscopic schemesMaly et al (1999); Randeria (1995), where it is sufficient to consider just the leading order $`𝐤`$ dependences. Differences between this previous strong coupling T-matrix approachMaly et al (1999); Randeria (1995) and the present phenomenological boson model, are to be associated with the fact that the former scheme assumes that the T-matrix has fermionic constituents. These lead to a fine $`\omega `$ structure arising from the fermionic pseudogapMaly et al (1999), as well as to different high $`\omega `$ asymptotics. The ensuing simplification of boson physics, however, makes our model far more tractable.

In the spatially uniform case, the Fourier transform of Eq. (6) takes a simple form:

$$\left(\omega \epsilon (𝐤)\stackrel{~}{\mathrm{\Sigma }_1}(\omega )+\frac{i}{2}\stackrel{~}{\mathrm{\Sigma }_2}(\omega )\right)\stackrel{~}{\psi }(𝐤,\omega )=\stackrel{~}{D}(𝐤,\omega ),$$
(10)
with $`\epsilon (𝐤)_𝐮\epsilon _𝐮\mathrm{exp}(i𝐤𝐮)`$, and

$$\stackrel{~}{\mathrm{\Sigma }_1}(\omega )P\frac{\mathrm{d}\omega ^{}}{2\pi }\frac{1}{\omega \omega ^{}}\stackrel{~}{\mathrm{\Sigma }_2}(\omega ^{}).$$
(11)
We are now in a position to clarify the relationship between this theory and TDGL. When $`T`$ is close to $`T_c`$, the bosonic relaxation rate $`\tau ^1`$ is considerably smaller than $`T`$ (typically of the order of tens or hundreds of Kelvin). In this regime the dynamics is dominated by low frequencies $`|\omega |\tau ^1T`$, and the Bose function is well approximated by $`b(\omega ,T)T/\omega `$. We presume that the high energy cut-off scale $`\mathrm{\Omega }`$ in $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$, which is associated with the reservoir, is of the order of typical electronic energies, thus thousands of K. Then, at low frequencies, the bosonic self energy is given by the linear functions

$$\stackrel{~}{\mathrm{\Sigma }_1}(\omega )\stackrel{~}{\mathrm{\Sigma }_1}(0)(1\gamma _1)\omega $$
(12)
and

$$\stackrel{~}{\mathrm{\Sigma }_2}(\omega )2\gamma _2\omega ,$$
(13)
where from Eq. (7), $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$ vanishes at zero frequency.

With the above approximations the quantum noise correlation function Eq. (9) is reduced to its classical limit, given by Eq. (2). In the same way Eq. (10) is reduced to Eq. (3), with the important parameter

$$\mu _{\mathrm{pair}}a(T)=\underset{𝐤}{\mathrm{min}}\epsilon (𝐤)+\stackrel{~}{\mathrm{\Sigma }_1}(0).$$
(14)
We may now see that the two sets of reservoir fields, $`w_i`$ and $`v_i`$, are associated with opposite charges, $`q`$ and $`q`$; they contribute to the positive and negative frequency regimes of $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$, respectively. If either of these two were omitted, $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$ would vanish on one side of the origin; thus, the slope of $`\stackrel{~}{\mathrm{\Sigma }_2}(\omega )`$ would be discontinuous across zero frequency, and one would never arrive at the TDGL limit, no matter how small the frequency. In summary, the boson model presented in this paper is a natural quantum extension of TDGL. Conversely, TDGL is the low frequency limit of our quantum boson model.

In preparation for computing transport coefficients, we introduce the bosonic correlation function, which can be derived from Eqs. (10) and (9). This is given by

$$\stackrel{~}{\psi }^{}(𝐤^{}\omega ^{})\stackrel{~}{\psi }(𝐤,\omega )=\stackrel{~}{A}(𝐤,\omega )b(\omega )(2\pi )^{d+1}\delta (𝐤𝐤^{})\delta (\omega \omega ^{})$$
(15)
where $`\stackrel{~}{A}(𝐤,\omega )=\mathrm{Re2}i\stackrel{~}{𝒯}(𝐤,\omega )`$ is the boson spectral function, and

$$\stackrel{~}{𝒯}(𝐤,\omega )\left(\omega \epsilon (𝐤)\stackrel{~}{\mathrm{\Sigma }_1}(\omega )+\frac{i}{2}\stackrel{~}{\mathrm{\Sigma }_2}(\omega )\right)^1$$
(16)
is the boson propagator or “T-matrix”. The average number of bosons per lattice site is

$$n\psi ^{}\psi =v\frac{\mathrm{d}^dk}{(2\pi )^d}\frac{\mathrm{d}\omega }{2\pi }\stackrel{~}{A}(𝐤,\omega )b(\omega ),$$
(17)
where $`v`$ is the cell volume associated with each lattice site.

### II.3 Transport Coefficients

The electric current $`𝐉^0`$ and heat current $`𝐉^1`$ follow from charge and energy conservation:

$$\begin{array}{c}J_a^n(𝐱,t)=\frac{q^{1n}}{2v}\left\{\left(i\frac{}{t}q\phi (𝐱,t)\right)^n\psi (𝐱,t)\right\}^{}\hfill \\ \hfill \underset{𝐮}{}iu^a\epsilon _{\mathrm{𝐮𝐱}}\mathrm{exp}(iqC_{\mathrm{𝐮𝐱}}(t))\psi _{𝐱+𝐮}(t)+\text{h.c.}.\end{array}$$
(18)
When a magnetic field $`B_{ab}\frac{}{x_a}A_b\frac{}{x_b}A_a`$ is applied to the system, surface electric and heat currents appear in a thin shell around its boundary.

To derive these surface magnetizations we proceed as follows. We confine bosons within the sample boundaries via a spatially dependent $`\epsilon _{\mathrm{𝟎}𝐱}`$ which approaches the bulk value well away from the surface and $`+\mathrm{}`$ on the boundary. We presume that the spatial gradient of $`\epsilon _{\mathrm{𝟎}𝐱}`$ is small, as is the applied magnetic field so that we may calculate the electric and heat currents to leading order in these quantities. Integrating the current in the normal direction of the surface, from the boundary to deep within the sample, we obtain

$$M_{ab}^n=\frac{q^{2n}}{6}B_{cd}\frac{\mathrm{d}^dk}{(2\pi )^d}\frac{\mathrm{d}\omega }{2\pi }\mathrm{\Delta }_{abcd}\mathrm{Re}i\stackrel{~}{𝒯}(𝐤,\omega )^2\omega ^nb(\omega ),$$
(19)
where $`M_{ab}^0`$ is the usual magnetization, $`M_{ab}^1`$ is the thermal analoguefoo (a) of $`M_{ab}^0`$, $`\mathrm{\Delta }_{abcd}(𝐤)\frac{1}{2}(v_{ac}(𝐤)v_{bd}(𝐤)`$ $`v_{ad}(𝐤)v_{bc}(𝐤))`$, and $`v_{ab}(𝐤)\frac{^2}{k_ak_b}\epsilon (𝐤)`$ is the inverse mass tensor of the bosons, whose group velocity is given by $`v_a(𝐤)\frac{}{k_a}\epsilon (𝐤)`$.

When an external magnetic field is present, the bulk volume current $`𝐉^n`$ must be combined with surface contributions so that the net “transport” currents are given byUssishkin et al. (2002):

$$J_{\text{(tr)}a}^n=J_a^n+\frac{M_{ab}^n}{T}E_b^1+\delta _{n,1}M_{ab}^0E_b^0.$$
(20)
For small, but constant $`B_{ab}`$, electric field $`E_a^0E_a`$, and negative thermal gradient $`E_a^1\frac{}{x_a}T`$, we obtain the linearized response functions $`J_{\text{(tr)}a}^n=_{n^{}=0}^1_bL_{ab}^{nn^{}}E_b^n^{}`$, and the DC transport coefficients $`L_{ab}^{nn^{}}`$ can be compactly written as

$$\begin{array}{c}L_{ab}^{nn^{}}=\frac{q^{2nn^{}}}{2T^n^{}}\frac{\mathrm{d}^dk}{(2\pi )^d}\frac{\mathrm{d}\omega }{2\pi }v_av_b\stackrel{~}{A}^2\omega ^{n+n^{}}b^{(1)}\hfill \\ \hfill +\frac{q^{3nn^{}}B_{cd}}{6T^n^{}}\frac{\mathrm{d}^dk}{(2\pi )^d}\frac{\mathrm{d}\omega }{2\pi }v_av_cv_{bd}\stackrel{~}{A}^3\omega ^{n+n^{}}b^{(1)},\end{array}$$
(21)
where $`b^{(1)}(\omega )\frac{b(\omega )}{\omega }`$ arises from the $`\omega =0`$ limit, in which the boson absorbs or emits an infinitesimal amount of energy in the process of making a transition to an adjacent energy level. $`L_{ab}^{00}=\sigma _{ab}`$ is the isothermal electric conductivity, $`L_{ab}^{11}`$ is the isoelectropotential thermal conductivity, and $`L_{ab}^{01}=\alpha _{ab}`$ and $`L_{ab}^{10}`$ are off-diagonal coefficients. Eq. (21) satisfies the Onsager relationUssishkin et al. (2002) $`T^n^{}L_{ab}^{nn^{}}(\stackrel{}{B})=T^nL_{ba}^{n^{}n}(\stackrel{}{B})`$ (no summation), as a consequence of our inclusion of the surface termsUssishkin et al. (2002). Surface effects enter into $`L_{ab}^{01}`$, $`L_{ab}^{10}`$ and $`L_{ab}^{11}`$, but cancel in $`L_{ab}^{00}`$.

Finally, we deduce the boson contribution to the complex ac conductivity and ac Hall conductivity

$$\begin{array}{c}\stackrel{~}{\sigma }_{ab}(\omega )=\frac{iq^2}{\omega }\frac{\mathrm{d}^dk^{}}{(2\pi )^d}\frac{\mathrm{d}\omega ^{}}{2\pi }v_a(𝐤^{})v_b(𝐤^{})\stackrel{~}{A}(𝐤^{}\omega ^{})b(\omega ^{})\hfill \\ \hfill \left(\stackrel{~}{𝒯}(𝐤^{},\omega ^{}+\omega )+\stackrel{~}{𝒯}^{}(𝐤^{},\omega ^{}\omega )\stackrel{~}{𝒯}(𝐤^{}\omega ^{})\stackrel{~}{𝒯}^{}(𝐤^{}\omega ^{})\right)\\ \hfill +\frac{iq^3}{2\omega }B_{cd}\frac{\mathrm{d}^dk^{}}{(2\pi )^d}\frac{\mathrm{d}\omega ^{}}{2\pi }v_a(𝐤^{})v_c(𝐤^{})v_{bd}(𝐤^{})\stackrel{~}{A}(𝐤^{}\omega ^{})b(\omega ^{})\\ \hfill \left(i\stackrel{~}{𝒯}(𝐤^{},\omega ^{}+\omega )i\stackrel{~}{𝒯}^{}(𝐤^{},\omega ^{}\omega )\right)\\ \hfill \left(\stackrel{~}{𝒯}(𝐤^{},\omega ^{}+\omega )+\stackrel{~}{𝒯}^{}(𝐤^{},\omega ^{}\omega )\stackrel{~}{𝒯}(𝐤^{}\omega ^{})\stackrel{~}{𝒯}^{}(𝐤^{}\omega ^{})\right).\end{array}$$
(22)
It can be verified that $`\stackrel{~}{\sigma }_{ab}(\omega 0)=L_{ab}^{00}`$ and that Eq. (22) satisfies the f-sum rule.

## III Phenomenology

In this section we arrive at a simple and generic phenomenology describing the pre-formed pairs or bosons of our extended TDGL model, in the context of hole-doped cuprates. Our goal in the next section is to use this phenomenology to address transport data at a semi-quantitative level with as few fitting parameters as possible. It should be noted that this phenomenology is generally compatible with previously derived T-matrix based approachesChen et al. (1998). The most important component of this phenomenological discussion lies in our introduction of the parameter $`T^{}`$, which has no natural counterpart in TDGL approaches. This is the temperature at which the number of bosons vanishes. This same temperature is reflected in the fermionic spectrum as that at which the excitation (pseudo)gap vanishes, so that fermions are no longer bound into bosons. The remaining parameter choices discussed below are reasonably straightforward, and represent natural extensions based on TDGL theory.

There are three factors which govern the dynamics of our bosons: the dispersion function $`\epsilon (𝐤)`$, the self energy $`\stackrel{~}{\mathrm{\Sigma }}(\omega )`$, and the chemical potential $`\mu _{\mathrm{pair}}`$. We begin with $`\epsilon (𝐤)`$, which is given by $`_a\left(1\mathrm{cos}(k_as_a)\right)+_b\left(1\mathrm{cos}(k_bs_b)\right)+_c\left(1\mathrm{cos}(k_cs_c)\right)+\text{const.}`$, presuming only nearest neighbor hopping. Here $`s_cs`$ is the interlayer spacing, while $`s_a`$ and $`s_b`$ are in-plane lattice constants. The characteristic boson bandwidths ($`_{a,b}`$) satisfy $`_a_b`$ of the order of a few thousand KFootnote\_widetilde . By contrast, $`_c`$ is on the order 10K for the least anisotropic cuprates (e.g., YBCO) and roughly two orders of magnitude smaller for the most anisotropic systems (e.g, Bi2212). In this way the dispersion function may be further simplified to yield $`k_{ab}^2/2m_a+_c\left(1\mathrm{cos}(k_cs)\right)+\text{const.}`$, the well known Lawrence Doniach dispersion.

Next we turn to $`\stackrel{~}{\mathrm{\Sigma }}(\omega )`$, which is expected to be given by its TDGL form. Eqs. (12) and (13), for frequencies much lower than a characteristic cutoff energy $`\mathrm{\Omega }`$, introduced earlier. Moreover, in the fermionic regime, far from the true bosonic limit, (as appears to be the case for the cuprates), $`\gamma _1\gamma _2`$. Our results are, thus, rather insensitive to $`\gamma _1`$ and for simplicity we set it to zero. Footnote\_gamma1

To obtain an estimate of $`\mathrm{\Omega }`$, we use our model to calculate the average number of bosons per lattice site $`n(T)`$. At $`T_c`$ we obtain the simple resultFootnote\_n\_Tc :

$$n(T_c)\frac{\stackrel{~}{\mathrm{\Omega }}}{4\pi \stackrel{~}{}_a}+\frac{T_c}{2\pi _a}\mathrm{ln}\frac{2T_c}{\stackrel{~}{}_c},$$
(23)
where, for general energy scales $`E`$ we define $`\stackrel{~}{E}E/\gamma _2`$. It is reasonable to assume that well into the underdoped regime $`n(T_c)`$ falls somewhere inside the range 0.01-0.5 electron pairs per lattice site. Since $`T_c`$ is considerably smaller than $`\stackrel{~}{}_a`$, the first term on the right side of Eq. (23) dominates, and we deduce that $`\mathrm{\Omega }`$ is of the same order of magnitude as $`_a`$, thus thousands of K. The above analysis indicates that the simple linearized expansion of the boson self energy, given by Eqs. (12) and (13), is a reasonably good approximation over the range of relevant frequencies we consider here.

Finally we address the quantity $`\mu _{\text{pair}}(T)`$ which depends on the important temperature $`T^{}`$ which has no natural counterpart in TDGL theory. This is the temperature where $`\mu _{\text{pair}}`$ diverges. At this temperature the Bose degrees of freedom vanish. Concomitantly, at $`T^{}`$ the fermionic excitation gap disappears, although, presumably this is a crossover scale rather than a sharp transition. It has been argued that TDGL approaches overestimate fluctuation effects so that short wavelength cut-offs in the fluctuational spectrum have to be introduced, most recently to address the paraconductivitySilva . In the boson model introduced here, the non-TDGL temperature dependence in the pair chemical potential, $`\mu _{\text{pair}}`$, removes the necessity for introducing an ad hoc cut-off.

We may estimate the magnitude of $`\mu _{\text{pair}}`$ at intermediate temperatures between $`T_c`$ and $`T^{}`$, by using the boson density $`n(T)`$. T-matrix based theories suggestChen et al. (1998), that the electronic pseudogap scales with the number of bosons above $`T_c`$. A key assumption of our approach is that the magnitude of the pseudogap decreases by an appreciable fraction at intermediate temperatures between $`T_c`$ and $`T^{}`$. This assumption is reasonably compatible with experiments such as ARPES, but it has not been conclusively established at this time. We expect that the number of bosons evolves in a similar fashion.

Within our theoretical model, we require that $`\mu _{\text{pair}}\mathrm{\Omega }`$ in order to supress $`n(T)`$ significantly relative to $`n(T_c)`$, for $`T`$ between $`T_c`$ and $`T^{}`$Footnote\_transport . TDGL expressions for $`\mu _{\text{pair}}`$ ($`\mu _{\text{pair}}(TT_c)`$) will not lead to a sufficiently rapid decline in the boson number. It follows that there must be an additional term in the pair chemical potential which is negligible in the vicinity of $`T_c`$, but which rapidly increases at higher temperatures, and diverges at $`T^{}`$. A form generally compatible with the above analysis, as well as with microscopic T-matrix based schemesChen et al. (1998), can be written as

$$\tau ^1(T)\frac{\mu _{\text{pair}}}{\gamma _2}=\frac{8}{\pi \eta }(TT_c)+c\frac{(TT_c)^3}{(T^{}T)^2},$$
(24)
where we have introduced a quantity $`\eta `$ which represents the ratio of the boson coherence time $`\tau `$ to its BCS value, $`\pi /\left(8(TT_c)\right)`$, for $`TT_c`$. Throughout, we take $`c15`$, consistent with our order of magnitude estimates of $`\mu _{\text{pair}}`$. It should be stressed that there is nothing in this and the following sections which depends on the specific details of this functional form, provided the non-TDGL contribution (or second term) diverges at $`T^{}`$ and vanishes sufficiently rapidly as $`T`$ approaches $`T_c`$.

Both ac and dc conductivity data indicate that $`\eta `$ is close to $`1`$ for optimally doped cupratesBalestrino1992PRB  but it becomes significantly larger than $`1`$ as the material is progressively underdopedCorson et al. (1999). In this way the pairs live longer in the vicinity of $`T_c`$ than expected from BCS theory. Quantitative analysis of the ac conductivity data (presented in the next section) shows that $`\eta `$ can be of the order 10-20 for a typical underdoped Bi2212 sample. We take $`\eta `$ as the only essential fitted parameter in all of our numerical analysisFootnote\_eta . Other parameter choicesFootnote\_other  throughout this paper are for illustrative purposes only.

We end this section by noting that there is an additional quantum statistical effect which acts to further suppress boson transport. This is associated with the fact that the factor $`b^{}(\omega )`$ is smaller than its TDGL counterpart $`T/\omega ^2`$. This effect is appreciable when $`\tau 1/T`$, and greatly amplified when $`\tau 1/T`$, thereby further suppressing bosonic contributions to (DC) transport.

## IV Numerics and Qualitative Comparison with Experiment

### IV.1 Nernst Effect and Magnetization

In Fig. 1 we plot the transverse thermoelectric coefficient $`\alpha _{xy}`$ vs $`T`$ for three underdoped samples with indicated $`T^{}/T_c`$. The arrows show the corresponding values of $`T_c`$ which progressively decrease as $`T^{}/T_c`$ increases. The inset plots (unpublished) experimental data on $`\mathrm{La}_{2x}\mathrm{Sr}_x\mathrm{CuO}_4`$ from Ref. Ong,  which curves are for $`x=0.12`$, $`0.07`$, and $`0.03`$ and which are in rough correspondence to the values of $`T^{}/T_c`$ in the three theory plots. The onset temperatures are of the order of $`T^{}/2`$, as in experiment. In the vicinity of $`T_c`$, the calculated behavior of $`\alpha _{xy}`$ corresponds to that of TDGL theory, albeit with modified coefficients. Thus $`\alpha _{xy}`$ diverges at $`T_c`$ although $`\nu `$ is finite thereUssishkin et al. (2002). Similarly, with overdoping the behavior becomes characteristic of a more conventional fluctuation pictureUssishkin et al. (2002) in which $`T^{}T_c`$. The essential distinction between TDGL and the present case is that the onset temperature for bosonic contributions can be substantially higher than the conventional fluctuation regime. Semi-quantitative agreement between theory and experiment appears quite satisfactory.

In both theory and experiment the dotted lines are for a non-superconductor with $`T_c=0`$. To apply the present theory to the insulating case we presume that the first term on the right hand side of Eq. (24) is a non-vanishing number which corresponds to the chemical potential of non-condensed electron pairs. This constant is chosen to be 24K in order to fit the maximum of $`\alpha _{xy}(T)`$ to its experimental counterpart. This figure illustrates the fact that $`\alpha _{xy}`$ (as well as $`\nu `$) vanishes at $`T=0`$ in non-superconducting samples. This derives from the behavior of the Bose function which approaches a step function of $`\omega `$ at very low temperatures.

An interesting inference from the dataWang et al. (2001) is that, while, there is a considerable precursor effect for $`\alpha _{xy}`$, the (orbital) magnetization drops to its superconducting value only in the immediate vicinity of Bose condensation. This quantity \[given as $`M_{ab}^0`$ in Eq. (19)\] is plotted in the inset to Fig. 2, for the same parameter set as in Fig. 1. The fermionic background (measured experimentally) is neglible, so that the bosonic contribution necessarily dominates. The sharpness of the Meissner onset (which clearly reflects $`T_c`$ and not $`T^{}`$) can be attributed to the small ratio of the boson velocity to the speed of light (and the small size of the hyperfine constant). Similar results hold in TDGL-based calculations.

### IV.2 AC Conductivity

In the main body of Fig. 2 are plotted the real and imaginary components of the ac conductivity as a function of $`T`$ for $`\omega /(2\pi )100\mathrm{GHz}`$ for two different values of $`T^{}/T_c`$, as in the previous figure. Both $`\sigma _1=\mathrm{Re}\sigma `$ and $`\sigma _2=\mathrm{Im}\sigma `$ are finite at $`T_c`$ with $`\sigma _2`$ larger than $`\sigma _1`$. Because of the relatively “high” frequencies ($`\omega 5\mathrm{K}\stackrel{~}{}_c`$)Footnote\_other , the associated frequency dependence is not the asymptotically low $`\omega `$ limit, near $`T_c`$, where it would vary as $`1/\sqrt{\omega }`$. It follows that, just as in TDGL theory, $`\mathrm{d}\sigma _1/\mathrm{d}T`$ is finite while $`\mathrm{d}\sigma _2/\mathrm{d}T`$ diverges at $`T_c`$. We find that the magnitude of $`\sigma `$ is about twice the experimental value at $`T_c`$Corson et al. (1999). This prediction is the most notable difference between theory and experimentCorson et al. (1999).

The theoretically deduced onset temperature $`T_\sigma ^{}`$, for precursor effects in $`\sigma _2`$ can be estimated by noting that the fermionic background is relatively negligible so that $`\sigma _2`$ becomes appreciable when it reaches a few percent of its value at $`T_c`$. This corresponds to onset temperatures which are factors of 2 or so closer to $`T_c`$ than those estimated from $`\alpha _{xy}`$.

In Fig. 3 we replot the calculated ac conductivity (for $`T^{}/T_c=3.1`$), following the Kosterlitz-Thouless (KT) -based analysis of Ref.Corson et al., 1999. In the main figure we illustrate these KT fits. These are the basis of an interpretation of conductivity data in terms of vortices above $`T_c`$. We present plots of $`\varphi \mathrm{tan}^1(\sigma _2/\sigma _1)`$ and $`|S|`$ as a function of $`\omega /\mathrm{\Omega }^{}`$ obtained from $`\sigma (\omega )/\sigma _Q=T_\theta ^0(T)S(\omega /\mathrm{\Omega }^{})\mathrm{\Omega }^1`$. As in the data, here, $`T_\theta ^0`$ and $`\mathrm{\Omega }^{}`$ are deduced parameters. The inset plots $`\tau ^{}=1/\mathrm{\Omega }^{}`$ as a function of temperature. We find that $`T_\theta ^0`$ is roughly constant in $`T`$, in contrast to the data which finds this quantity to be decreasing as $`T`$ increases. Nevertheless, the agreement with experiment for all three quantities plotted in Fig. 3 is quite good. In this way one might argue that key features of the ac conductivity data in Ref. Corson et al., 1999 and attributed to KT physics, may equally well be explained by pre-formed pairs.

### IV.3 Resistivity

In the main body of Fig. 4 we plot DC resistivity curves, $`\rho `$ vs. $`T`$ for an optimal and underdoped system. In addition to the bosonic contribution we have added a fairly genericLeridon2001PRL  linear-in-$`T`$ contribution from the fermions, as the background term. The underdoped sample has the same parameters as in previous figures with $`T^{}/T_c=3.1`$. For the optimally doped case we take $`T^{}/T_c1.45`$ and $`\eta 1`$. It is clear that the transition region is wider for the underdoped system. The increased separation between $`T^{}`$ and $`T_c`$, and the much elongated boson relaxation time, are responsible for this widening. Our optimal results compare favorably with those in the literatureBalestrino1992PRB . For the underdoped case, the wider than experimentally observedWatanabe1997PRL  transition regime that we find in $`\rho `$ is closely connected to the behavior seen in the ac conductivity of Figure 2. And the latter is compatible with the experiments of Ref.Corson et al., 1999.

Dimensionality also plays an important role in determining the behavior of the paraconductivity. In the upper left inset of Fig. 4, we plot the resistivity for a comparably underdoped, but more three dimensional material, such as YBCO. Increased 3-dimensionality (via increased c-axis coherence length) clearly shrinks the appararent transition range of $`\rho `$. This can be traced to the reduced bosonic density of states in the low energy regime. To see how the change of dimensionality affects the Nernst coefficient, we present a plot of $`\alpha _{xy}`$ in the lower inset for this same sample. The onset for Nernst is roughly 40K above $`T_c`$. This contrasts sharply with that of $`\rho `$ which is at most a few K above $`T_c`$. Thus, the same sample, with exactly the same parameters, appears to have very different onset temperatures for resistivity and Nernst. It should be noted that if one looks closely at the plot of $`\rho `$ a small downward curvature develops well above $`T_c`$, which can be traced to $`T^{}`$ effects.

## V Conclusions

In this paper we have investigated the effects of pre-formed pairs or bosonic degrees of freedom on normal state transport properties. Our goal was to provide insight into transport anomalies in the high temperature superconductors. These anomalies are associated with non-Fermi liquid-like observations, many of which seem to be rather similar to what is found in the presence of superconducting fluctuations. By contrast to the standard fluctuations of TDGL theory, however, these pre-formed pairs appear at relatively high temperatures $`T^{}`$ compared to $`T_c`$. Throughout our discussion, it should be stressed that we view $`T^{}`$ as a “crossover” temperature, rather than a sharp phase transition. The origin of these preformed pairs is not specified. They may arise from the strong attractive interaction which drives the superconductivity. (Indeed, attractive interactions in a non $`s`$-wave channelD.Z. Liu and K. Levin (1997) are possible, despite the presence of strong Coulombic effects). However, one may entertain as well other scenarios for the mechanism of pair formation.

In the process of addressing transport we have devised a new formalism for extending TDGL into the quantum regime, well away from the transition temperature where the bosons condense. Our approach, moreover, allows exact calculations of all transport properties and, in the immediate vicinity of $`T_c`$, our results are equivalent to those of standard TDGL. Comparison with experiment is quite satisfactory. It should be stressed that no particular fitting to the data was done, but rather in this paper we have explored the generic features of the model. Moreover, we have addressed a wide variety of different experiments: Nernst, ac and dc conductivity and diamagnetic measurements. Aside from introducing a quantum statistical treatment of the bosons, a key feature of our approach is the introduction of the important temperature $`T^{}`$. This is a new concept, not present in TDGL. Pairs now form far from the critical regime. But at the same time $`T^{}`$ provides an ultimate cut-off. There are no bosons (or fermionic pseudogap) beyond this regime.

Our paper shows that transport anomalies are compatible with the presence of bosonic degrees of freedom. The same inference is made from thermodynamic and ARPES experiments which deduce the onset of a gap in the fermionic spectrum. Indeed, we view these broad classes of phenomena as two sides of the same coin. One of the key conclusions of this paper is that onset temperatures for transport anomalies vary from one experiment to another. Moreover, all are considerably lower than $`T^{}`$. The boson contribution to transport depends sensitively on the pair life time $`\tau `$. Only sufficiently long lived bosons significantly contribute to transport. Hence bosonic contributions to transport are suppressed well before $`T^{}`$ is reached.

Ours should be viewed as an alternative to the vortex scenario or related phase fluctuation picture for addressing normal state transport anomalies. Indeed, it has been recently suggestedLee  that phase fluctuations alone cannot explain pseudogap phenomena. The reasonable agreement between the generic results of the present theory and experiment for all the figures provides support for a preformed-pair alternative to this vortex scenario. Non-condensed bosons are also present below $`T_c`$ and, thereby, will lead to some continuity between transport coefficients across the transition. In extending this work to the ordered phase, however, it will be useful to find a relationship between bosons and vortices. Along these lines is the dual representation explored earlierFisher and Lee (1989) in which vortices are the basic particles, rather than Cooper pairs.

Work supported by NSF-MRSEC Grant No.DMR-0213745. We thank Y. Wang and N. P. Ong for unpublished data, and I. Ussishkin and G. Mazenko for very useful conversations.


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# Quantized coinvariants at transcendental 𝑞

## Introduction and background

In the classic terminology of Hermann Weyl , a full solution to any invariant theory problem should incorporate a *First Fundamental Theorem*, giving a set of generators (finite, where possible) for the ring of invariants, and a *Second Fundamental Theorem*, giving generators for the ideal of relations among the generators of the ring of invariants. Many of the classical settings of Invariant Theory have quantized analogs, and one seeks corresponding analogs of the classical First and Second Fundamental Theorems. However, the setting must be dualized before potential quantized analogs can be framed, since there are no quantum analogs of the original objects, only quantum analogs of their coordinate rings. Hence, one rephrases the classical results in terms of rings of coinvariants (see below), and then seeks quantized versions of these. A first stumbling block is that in general these coactions are not algebra homomorphisms, and so at the outset it is not even obvious that the coinvariants form a subalgebra. However, this can often be established; cf , Proposition 1.1; , Proposition 1.3.

Typically, a classical invariant theoretical setting is quantized uniformly with respect to a parameter $`q`$, that is, there is a family of rings of coinvariants to be determined, parametrized by nonzero scalars in a base field, such that the case $`q=1`$ is the classical one. (Many authors, however, restrict attention to special values of $`q`$, such as those transcendental over the rational number field, and do not address the general case.) As in the classical setting, one usually has identified natural candidates to generate the ring of coinvariants. Effectively, then, one has a parametrized inclusion of algebras (candidate subalgebras inside the algebras of coinvariants), which is an equality at $`q=1`$, and one seeks equality for other values of $`q`$. In the best of all worlds, the equality at $`q=1`$ could be “lifted” by some general process to equality at arbitrary $`q`$. Lifting to transcendental $`q`$ has been done succesfully in some cases, by ad hoc methods – see, for example, , . Also, an early version of  for the transcendental case was obtained in this way. Quantum Second Fundamental Theorems can be approached in a similar manner. We develop here a general method for lifting equalities of inclusions from $`q=1`$ to transcendental $`q`$, which applies to many analyses of quantized coinvariants.

In order to apply classical results as indicated above, we must be able to transform invariants to coinvariants. For morphic actions of algebraic groups, the setting of interest to us, invariants and coinvariants are related as follows. Suppose that $`\gamma :G\times VV`$ is a morphic action of an algebraic group $`G`$ on a variety $`V`$. This action induces an action of $`G`$ on $`𝒪(V)`$, where $`(x.f)(v)=f(x^1.v)`$ for $`xG`$, $`f𝒪(V)`$, and $`vV`$. The invariants for this action are, of course, those functions in $`𝒪(V)`$ which are constant on $`G`$-orbits. The comorphism of $`\gamma `$ is an algebra homomorphism $`\gamma ^{}:𝒪(V)𝒪(G)𝒪(V)`$, with respect to which $`𝒪(V)`$ becomes a left $`𝒪(G)`$-comodule. Now a function $`f𝒪(V)`$ is a coinvariant in this comodule when $`\gamma ^{}(f)=1f`$. Since $`1f`$ corresponds to the function $`(x,v)f(v)`$ on $`G\times V`$, we see that $`\gamma ^{}(f)=1f`$ if and only if $`f(x.v)=f(v)`$ for all $`xG`$ and $`vV`$, that is, if and only if $`f`$ is an invariant function. To summarize:

$$𝒪(V)^{\mathrm{co}𝒪(G)}=𝒪(V)^G.$$

Quantized coordinate rings have been constructed for all complex semisimple algebraic groups $`G`$. These quantized coordinate rings are Hopf algebras, which we denote $`𝒪_q(G)`$, since we are concentrating on the single parameter versions. In those cases where a morphic action of $`G`$ on a variety $`V`$ has been quantized, we have a quantized coordinate ring $`𝒪_q(V)`$ which supports an $`𝒪_q(G)`$-coaction. The coaction is often not an algebra homomorphism, but nonetheless – as mentioned above – the set of $`𝒪_q(G)`$-coinvariants in $`𝒪_q(V)`$ is typically a subalgebra. The goal of Quantum First and Second Fundamental Theorems for this setting is to give generators and relations for the algebra $`𝒪_q(V)^{\mathrm{co}𝒪_q(G)}`$ of $`𝒪_q(G)`$-coinvariants in $`𝒪_q(V)`$. We discuss several standard settings in later sections of the paper, and outline how our general method applies. We recover known Quantum First and Second Fundamental Theorems at transcendental $`q`$ in these settings, with some simplifications to the original proofs, and in some cases extending the range of the theorems.

Throughout, $`k`$ will denote a field, which may be of arbitrary characteristic and need not be algebraically closed.

## 1 Reduction modulo $`q1`$

Throughout this section, we work with a field extension $`k^{}k`$ and a scalar $`qkk^{}`$ which is transcendental over $`k^{}`$. Thus, the $`k^{}`$-subalgebra $`R=k^{}[q,q^1]k`$ is a Laurent polynomial ring. Let us denote reduction modulo $`q1`$ by overbars, that is, given any $`R`$-module homomorphism $`\varphi :AB`$, we write $`\overline{\varphi }:\overline{A}\overline{B}`$ for the induced map $`A/(q1)AB/(q1)B`$.

###### Proposition 1.1

Let $`A\stackrel{\varphi }{}B\stackrel{\psi }{}C`$ be a complex of $`R`$-modules, such that $`C`$ is torsionfree. Suppose that there are $`R`$-module decompositions

$$A=\underset{jJ}{}A_j,B=\underset{jJ}{}B_j,C=\underset{jJ}{}C_j$$

such that $`B_j`$ is finitely generated, $`\varphi (A_j)B_j`$, and $`\psi (B_j)C_j`$ for all $`jJ`$.

If the reduced complex $`\overline{A}\stackrel{\overline{\varphi }}{}\overline{B}\stackrel{\overline{\psi }}{}\overline{C}`$ is exact, then so is

* Proof. The hypotheses and the conclusions all reduce to the direct sum components of the given decompositions, so it is enough to work in one component. Hence, there is no loss of generality in assuming that $`B`$ is finitely generated.

Let $`S`$ denote the localization of $`R`$ at the maximal ideal $`(q1)R`$. Set

$$\stackrel{~}{A}=S_RA,\stackrel{~}{B}=S_RB,\stackrel{~}{C}=S_RC,$$

and let $`\stackrel{~}{A}\stackrel{\stackrel{~}{\varphi }}{}\stackrel{~}{B}\stackrel{\stackrel{~}{\psi }}{}\stackrel{~}{C}`$ denote the induced complex of $`S`$-modules. Since $`\stackrel{~}{A}/(q1)\stackrel{~}{A}`$ is naturally isomorphic to $`A/(q1)A=\overline{A}`$, and similarly for $`B`$ and $`C`$, there is a commutative diagram

where $`\alpha `$, $`\beta `$, $`\gamma `$ are epimorphisms with kernels $`(q1)\stackrel{~}{A}`$ etc.

The bottom row of the diagram is exact by hypothesis, and we claim that the top row is exact. Consider an element $`x\mathrm{ker}\stackrel{~}{\psi }`$. Chasing $`x`$ around the diagram, we see that $`x\stackrel{~}{\varphi }(y)=(q1)z`$ for some $`y\stackrel{~}{A}`$ and $`z\stackrel{~}{B}`$. Note that $`(q1)z\mathrm{ker}\stackrel{~}{\psi }`$. Since $`\stackrel{~}{C}`$ is torsionfree, it follows that $`z\mathrm{ker}\stackrel{~}{\psi }`$. Thus $`\mathrm{ker}\stackrel{~}{\psi }\stackrel{~}{\varphi }(\stackrel{~}{A})+(q1)\mathrm{ker}\stackrel{~}{\psi }`$, whence

$$(\mathrm{ker}\stackrel{~}{\psi })/\stackrel{~}{\varphi }(\stackrel{~}{A})=(q1)\left[(\mathrm{ker}\stackrel{~}{\psi })/\stackrel{~}{\varphi }(\stackrel{~}{A})\right].$$

Since $`\mathrm{ker}\stackrel{~}{\psi }`$ is a finitely generated $`S`$-module, it follows from Nakayama’s Lemma that $`(\mathrm{ker}\stackrel{~}{\psi })/\stackrel{~}{\varphi }(\stackrel{~}{A})=0`$, establishing the claim.

Since $`k`$ is a flat $`S`$-module, the sequence is exact. This is isomorphic to the sequence

and therefore the latter is exact. $`\mathrm{}`$

Proposition 1.1 is useful in obtaining quantized versions of both First and Second Fundamental Theorems. For ease of application, we write out general versions of both situations with appropriate notation, as follows.

###### Theorem 1.2

Let $`H`$ be an $`R`$-bialgebra and $`B`$ a left $`H`$-comodule with structure map $`\lambda :BH_RB`$, and let $`\varphi :AB`$ be an $`R`$-module homomorphism whose image is contained in $`B^{\mathrm{co}H}`$. Assume that $`B`$ and $`H`$ are torsionfree $`R`$-modules, and suppose that there exist $`R`$-module decompositions $`A=_{jJ}A_j`$ and $`B=_{jJ}B_j`$ such that $`B_j`$ is finitely generated, $`\varphi (A_j)B_j`$, and $`\lambda (B_j)H_RB_j`$ for all $`jJ`$.

Now $`\overline{B}`$ is a left comodule over the $`k^{}`$-bialgebra $`\overline{H}`$, and $`k_RB`$ is a left comodule over the $`k`$-bialgebra $`k_RH`$. If $`\overline{B}^{\mathrm{co}\overline{H}}`$ equals the image of the induced map $`\overline{\varphi }:\overline{A}\overline{B}`$, then $`[k_RB]^{\mathrm{co}k_RH}`$ equals the image of the induced map $`\mathrm{id}\varphi :k_RAk_RB`$.

* Proof. Since $`R`$ is a principal ideal domain, $`H_RB`$ is a torsionfree $`R`$-module. We may identify $`\overline{H_RB}`$ with $`\overline{H}_k^{}\overline{B}`$ and $`k_R(H_RB)`$ with $`(k_RH)_k(k_RB)`$. Now apply Proposition 1.1 to the complex $`A\stackrel{\varphi }{}B\stackrel{\lambda \gamma }{}H_RB`$, where $`\gamma :BH_RB`$ is the map $`b1b`$. $`\mathrm{}`$

###### Theorem 1.3

Let $`\varphi :AB`$ be a homomorphism of $`R`$-algebras, and $`I`$ an ideal of $`A`$ contained in $`\mathrm{ker}\varphi `$. Assume that $`B`$ is a torsionfree $`R`$-module, and suppose that there exist $`R`$-module decompositions

$$I=\underset{jJ}{}I_j,A=\underset{jJ}{}A_j,B=\underset{jJ}{}B_j$$

such that $`A_j`$ is finitely generated, $`I_jA_j`$, and $`\varphi (A_j)B_j`$ for all $`jJ`$.

If $`\mathrm{ker}\overline{\varphi }`$ equals the image of $`\overline{I}`$, then the kernel of the $`k`$-algebra homomorphism $`\mathrm{id}\varphi :k_RAk_RB`$ equals the image of $`k_RI`$.

* Proof. Apply Proposition 1.1 to the complex $`I\stackrel{\eta }{}A\stackrel{\varphi }{}B`$, where $`\eta `$ is the inclusion map. $`\mathrm{}`$

Proposition 1.1 can easily be adapted to yield other exactness conclusions. In particular, suppose that, in addition to the given hypotheses, the cokernels of $`\varphi `$ and $`\psi `$ are torsionfree $`R`$-modules. Then one can show that for all nonzero scalars $`\lambda k^{}`$, the induced complex

$$A/(q\lambda )AB/(q\lambda )BC/(q\lambda )C$$

is exact. Unfortunately, in the applications to quantized coinvariants, it appears to be a difficult task to verify the above additional hypotheses.

## 2 The interior action of $`GL_t`$ on $`M_{m,t}\times M_{t,n}`$

Let $`m,n,t`$ be positive integers with $`t\mathrm{min}\{m,n\}`$. The group $`GL_t(k)`$ acts on the variety $`V:=M_{m,t}(k)\times M_{n,t}(k)`$ via the rule

$$g(A,B)=(Ag^1,gB),$$

and consequently on the coordinate ring $`𝒪(V)𝒪(M_{m,t}(k))𝒪(M_{t,n}(k))`$. The invariant theory of this action is closely related to the matrix multiplication map

$$\mu :VM_{m,n}(k)$$

and its comorphism $`\mu ^{}`$. The classical Fundamental Theorems for this situation (, Theorems 3.1, 3.4) are

1. The ring of invariants $`𝒪(V)^{GL_t(k)}`$ equals the image of $`\mu ^{}`$.
2. The kernel of $`\mu ^{}`$ is the ideal of $`𝒪(M_{m,n}(k))`$ generated by all $`(t+1)\times (t+1)`$ minors.

As discussed in the introduction, the comorphism of the action map $`\gamma :GL_t(k)\times VV`$ is an algebra homomorphism $`\gamma ^{}:𝒪(V)𝒪(GL_t(k))𝒪(V)`$ which makes $`𝒪(V)`$ into a left comodule over $`𝒪(GL_t(k))`$, and the coinvariants for this coaction equal the invariants for the action above: $`𝒪(V)^{GL_t(k)}=𝒪(V)^{\mathrm{co}𝒪(GL_t(k))}`$.

We may consider quantum versions of this situation, relative to a parameter $`qk^\times `$, using the standard quantized coordinate rings $`𝒪_q(M_{m,t}(k))`$, $`𝒪_q(M_{t,n}(k))`$, and $`𝒪_q(GL_t(k))`$. We write $`X_{ij}`$ for the standard generators in each of these algebras; see, e.g., , (1.1), for the standard relations.

To quantize the classical coaction above, one combines quantized versions of the actions of $`GL_t(k)`$ on $`M_{m,t}(k)`$ and $`M_{n,t}(k)`$ by right and left multiplication, respectively. The latter quantizations are algebra morphisms

$`\rho _q^{}:𝒪_q(M_{m,t}(k))`$ $`𝒪_q(M_{m,t}(k))𝒪_q(GL_t(k))`$
$`\lambda _q^{}:𝒪_q(M_{t,n}(k))`$ $`𝒪_q(GL_t(k))𝒪_q(M_{t,n}(k))`$
which are both determined by $`X_{ij}_{l=1}^tX_{il}X_{lj}`$ for all $`i,j`$. The right comodule structure on $`𝒪_q(M_{m,t}(k))`$ determines a left comodule structure in the standard way, via the map $`\tau (\mathrm{id}S)\rho _q^{}`$, where $`\tau `$ is the flip and $`S`$ is the antipode in $`𝒪_q(GL_t(k))`$. We set $`𝒪_q(V)=𝒪_q(M_{m,t}(k))𝒪_q(M_{t,n}(k))`$, which is a left comodule over $`𝒪_q(GL_t(k))`$ in the standard way. The resulting structure map $`\gamma _q^{}:𝒪_q(V)𝒪_q(GL_t(k))𝒪_q(V)`$ is determined by the rule

$$\gamma _q^{}(ab)=\underset{(a),(b)}{}S(a_1)b_1a_0b_0$$

for $`a𝒪_q(M_{m,t}(k))`$ and $`b𝒪_q(M_{t,n}(k))`$, where $`\rho _q^{}(a)=_{(a)}a_0a_1`$ and $`\lambda _q^{}(b)=_{(b)}b_1b_0`$. It is, unfortunately, more involved to work with $`\gamma _q^{}`$ than with its classical predecessor $`\gamma ^{}`$ because $`\gamma _q^{}`$ is not an algebra homomorphism.

The analog of $`\mu ^{}`$ is the algebra homomorphism $`\mu _q^{}:𝒪_q(M_{m,n}(k))𝒪_q(V)`$ such that $`X_{ij}_{l=1}^tX_{il}X_{lj}`$ for all $`i,j`$. We can now state the Fundamental Theorems for the quantized coinvariants in the current situation:

1. The set of coinvariants $`𝒪_q(V)^{\mathrm{co}𝒪_q(GL_t(k))}`$ equals the image of $`\mu _q^{}`$ (and so is a subalgebra of $`𝒪_q(V)`$).
2. The kernel of $`\mu _q^{}`$ is the ideal of $`𝒪_q(M_{m,n}(k))`$ generated by all $`(t+1)\times (t+1)`$ quantum minors.

These theorems were proved for arbitrary $`q`$ in , Theorem 4.5, and , Proposition 2.4, respectively.

To illustrate the use of Theorems 1.2 and 1.3, we specialize to the case that $`q`$ is transcendental over a subfield $`k^{}k`$. Set $`R=k^{}[q,q^1]`$ as in the previous section. Since the construction of quantum matrix algebras requires only a commutative base ring and an invertible element in that ring, we can form $`𝒪_q(M_{m,t}(R))`$ and $`𝒪_q(M_{t,n}(R))`$. These $`R`$-algebras are iterated skew polynomial extensions of $`R`$, and thus are free $`R`$-modules, as is the algebra $`𝒪_q(V_R):=𝒪_q(M_{m,t}(R))_R𝒪_q(M_{t,n}(R))`$. Similarly, $`𝒪_q(M_t(R))`$ is a free $`R`$-module and an integral domain, and so the localization $`𝒪_q(GL_t(R))`$, obtained by inverting the quantum determinant, is a torsionfree $`R`$-module, as well as a Hopf $`R`$-algebra. Since the restrictions of $`\rho _q^{}`$ and $`\lambda _q^{}`$ make $`𝒪_q(M_{m,t}(R))`$ and $`𝒪_q(M_{t,n}(R))`$ into right and left comodules over $`𝒪_q(GL_t(R))`$, respectively, the restriction $`\gamma _R^{}`$ of $`\gamma _q^{}`$ makes $`𝒪_q(V_R)`$ into a left $`𝒪_q(GL_t(R))`$-comodule. Finally, $`\mu _q^{}`$ restricts to an $`R`$-algebra homomorphism $`\mu _R^{}:𝒪_q(M_{m,n}(R))𝒪_q(V_R)`$. It is easily checked that the image of $`\mu _R^{}`$ is contained in $`𝒪_q(V_R)^{\mathrm{co}𝒪_q(GL_t(R))}`$, and that the kernel of $`\mu _R^{}`$ contains the ideal $`I`$ generated by all $`(t+1)\times (t+1)`$ quantum minors (cf , Proposition 2.3 and , (2.1)).

All of the quantum matrix algebras $`𝒪_q(M_,(R))`$ are positively graded $`R`$-algebras, with the generators $`X_{ij}`$ having degree $`1`$, and $`𝒪_q(V_R)`$ inherits a positive grading from its two factors. In each of these algebras, the homogeneous components are finitely generated free $`R`$-modules. It is easily checked that

$$\mu _R^{}\left(𝒪_q(M_{m,n}(R))_j\right)𝒪_q(V_R)_{2j}\text{and}\gamma _R^{}\left(𝒪_q(V_R)_j\right)𝒪_q(GL_t(R))_R𝒪_q(V_R)_j$$

for all $`j0`$. Moreover, the ideal $`I`$ of $`𝒪_q(M_{m,n}(R))`$ is homogeneous with respect to this grading. Note that when we come to apply Theorem 1.3, we should replace the grading on $`𝒪_q(V_R)`$ by the vector space decomposition $`_{j=0}^{\mathrm{}}\left(𝒪_q(V_R)_{2j}𝒪_q(V_R)_{2j+1}\right)`$, for instance.

The classical First and Second Fundamental Theorems (1) and (2) say that $`\overline{\mu _R^{}}`$ maps $`\overline{𝒪_q(M_{m,n}(R))}`$ onto the coinvariants of $`\overline{𝒪_q(V_R)}`$, and that the kernel of $`\overline{\mu _R^{}}`$ equals the image of $`\overline{I}`$. Therefore Theorems 1.2 and 1.3 yield the quantized Fundamental Theorems $`(1_q)`$ and $`(2_q)`$ with no further work in the transcendental case.

## 3 The right action of $`SL_r`$ on $`M_{n,r}`$

Fix positive integers $`r<n`$. In this section, we consider the right action of $`SL_r(k)`$ on $`M_{n,r}(k)`$ by multiplication: $`A.g=Ag`$ for $`AM_{n,r}(k)`$ and $`gSL_r(k)`$. The First Fundamental Theorem for this case (cf , Proposition 2, p 138) says that

1. The ring of invariants $`𝒪(M_{n,r}(k))^{SL_r(k)}`$ equals the subalgebra of $`𝒪(M_{n,r}(k))`$ generated by all $`r\times r`$ minors.

To state the Second Fundamental Theorem for this case, let $`k[X]`$ be the polynomial ring in a set of variables $`X_I`$, where $`I`$ runs over all $`r`$-element subsets of $`\{1,\mathrm{},n\}`$. In view of the theorem above, there is a natural homomorphism of $`\varphi :k[X]𝒪(M_{n,r}(k))^{SL_r(k)}`$.

1. The kernel of $`\varphi `$ is generated by the Plücker relations (, Proposition 2, p 138).

To quantize this situation, we make $`𝒪_q(M_{n,r}(k))`$ into a right comodule over $`𝒪_q(SL_r(k))`$ via the algebra homomorphism $`\rho :𝒪_q(M_{n,r}(k))𝒪_q(M_{n,r}(k))𝒪_q(SL_r(k))`$ such that $`\rho (X_{ij})=_{l=1}^rX_{il}X_{lr}`$ for all $`i,j`$. The First Fundamental Theorem for the quantized coinvariants is the statement

1. The set of coinvariants $`𝒪_q(M_{n,r}(k))^{\mathrm{co}𝒪_q(SL_r(k))}`$ equals the subalgebra of $`𝒪_q(M_{n,r}(k))`$ generated by all $`r\times r`$ quantum minors.

This follows from work of Fioresi and Hacon under the assumptions that $`k`$ is algebraically closed of characteristic $`0`$ and $`q`$ is transcendental over some subfield of $`k`$ (, Theorem 3.12) – in fact, they prove (in our notation) that $`(1_q)`$ holds with $`k`$ replaced by a Laurent polynomial ring $`k^{}[q,q^1]`$. The result is obtained for any nonzero $`q`$ in an arbitrary field $`k`$ in , Theorem 5.2. The Fioresi-Hacon version of the Second Fundamental Theorem yields a presentation of $`𝒪_q(M_{n,r}(k))^{\mathrm{co}𝒪_q(SL_r(k))}`$ in terms of generators $`\lambda _{i_1\mathrm{}i_r}`$ where $`i_1\mathrm{}i_r`$ runs over all unordered sequences of $`r`$ distinct integers from $`\{1,\mathrm{},n\}`$. Each $`\lambda _{i_1\mathrm{}i_r}`$ is mapped to $`(q)^{\mathrm{}(\pi )}D_{\{i_1,\mathrm{},i_r\}}`$ where $`\mathrm{}(\pi )`$ denotes the length of the permutation $`\pi `$ sending $`li_l`$ for $`l=1,\mathrm{},r`$, and $`D_{\{i_1,\mathrm{},i_r\}}`$ denotes the $`r\times r`$ quantum minor with row index set $`\{i_1,\mathrm{},i_r\}`$.

1. The algebra $`𝒪_q(M_{n,r}(k))^{\mathrm{co}𝒪_q(SL_r(k))}`$ is isomorphic to the quotient of the free algebra $`k\lambda _{i_1\mathrm{}i_r}`$ modulo the ideal generated by the relations (c) and (y) given in , Theorem 3.14.

The hypotheses on $`k`$ and $`q`$ are as above.

Now let $`k^{}`$, $`k`$, $`q`$, $`R`$ be as in Section 2, and define everything over $`R`$. In particular, $`𝒪_q(M_{n,r}(R))`$ is a right comodule algebra over $`𝒪_q(SL_r(R))`$. As already mentioned, Fioresi and Hacon have proved the $`R`$-algebra versions of $`(1_q)`$ and $`(2_q)`$, assuming that $`k`$ is algebraically closed of characteristic zero. The easier parts of their work – proving inclusions rather than equalities in these $`R`$-algebra forms – lead directly to the $`k`$-algebra forms of these theorems, as follows.

Let $`R\lambda _{}`$ denote the free $`R`$-algebra on generators $`\lambda _{i_1\mathrm{}i_r}`$, and let $`\varphi _q:R\lambda _{}𝒪_q(M_{n,r}(R))`$ be the $`R`$-algebra homomorphism sending each $`\lambda _{i_1\mathrm{}i_r}`$ to $`(q)^{\mathrm{}(\pi )}D_{\{i_1,\mathrm{},i_r\}}`$. The image of $`\varphi _q`$ is the $`R`$-subalgebra generated by the $`D_{\{i_1,\mathrm{},i_r\}}`$, which is contained in $`𝒪_q(M_{n,r}(R))^{\mathrm{co}𝒪_q(SL_r(R))}`$ by , Lemma 3.5. Let $`I_q`$ be the ideal of $`R\lambda _{}`$ generated by the relations (c) and (y) of , Theorem 3.14; that $`I_q\mathrm{ker}\varphi _q`$ was checked by Fioresi (, Proposition 2.21 and Theorem 3.6). Now $`𝒪_q(M_{n,r}(R))`$ and $`R\lambda _{}`$ are positively graded $`R`$-algebras, with the $`X_{ij}`$ having degree $`1`$ and the $`\lambda _{}`$ having degree $`r`$. The homogeneous components with respect to these gradings are finitely generated free $`R`$-modules, $`I_q`$ is a homogeneous ideal of $`R\lambda _{}`$, and the map $`\varphi _q`$ is homogeneous of degree $`0`$.

The classical Fundamental Theorems (1) and (2) say that $`\overline{\varphi _q}`$ maps $`\overline{R\lambda _{}}`$ onto the coinvariants of $`\overline{𝒪_q(M_{n,r}(R))}`$, and the kernel of $`\overline{\varphi _q}`$ equals $`\overline{I_q}`$. (The latter statement requires a change of relations using the results of , Chapter 8, as observed in , p 435.) Therefore Theorems 1.2 and 1.3 yield the quantized Fundamental Theorems $`(1_q)`$ and $`(2_q)`$. Note that the hypotheses of algebraic closure and characteristic zero on $`k`$ are not needed, although $`q`$ is still assumed to be transcendental over a subfield of $`k`$.

## 4 The right action of $`Sp_{2n}`$ on $`M_{m,2n}`$

Fix positive integers $`m`$ and $`n`$, and consider the right action of $`Sp_{2n}(k)`$ on $`M_{m,2n}(k)`$ by multiplication. Here we take $`Sp_{2n}(k)`$ to preserve the standard alternating bilinear form on $`k^{2n}`$, which we denote $`,`$, and we view $`M_{m,2n}(k)`$ as the variety of $`m`$ vectors of length $`2n`$. Thus, each row $`x_i=(X_{i1},\mathrm{},X_{i,2n})`$ of generators in $`𝒪(M_{m,2n}(k))`$ corresponds to the $`i`$-th of $`m`$ generic $`2n`$-vectors. We shall need the functions describing the values of $`,`$ on two of these generic vectors:

$$z_{ij}:=x_i,x_j=\underset{l=1}{\overset{n}{}}(X_{i,2l1}X_{j,2l}X_{i,2l}X_{j,2l1})$$

for $`i,j=1,\mathrm{},m`$.

Next, consider the variety $`\mathrm{Alt}_m(k)`$ of alternating $`m\times m`$ matrices over $`k`$; its coordinate ring is the algebra

$$𝒪(\mathrm{Alt}_m(k))=𝒪(M_m(k))/X_{ii},X_{ij}+X_{ji}i,j=1,\mathrm{},m.$$

Let us write $`Y_{ij}`$ for the coset of $`X_{ij}`$ in $`𝒪(\mathrm{Alt}_m(k))`$. There is a morphism $`\nu :M_{m,2n}(k)\mathrm{Alt}_m(k)`$ given by the rule $`\nu (A)=ABA^{\mathrm{tr}}`$, where $`B`$ is the matrix of the symplectic form $`,`$, and the comorphism $`\nu ^{}:𝒪(\mathrm{Alt}_m(k))𝒪(M_m(k))`$ sends $`Y_{ij}z_{ij}`$ for all $`i,j`$. For any even number $`h`$ of distinct indices $`i_1,\mathrm{},i_h`$ from $`\{1,\mathrm{},m\}`$, let $`[i_1,\mathrm{},i_h]𝒪(\mathrm{Alt}_m(k))`$ be the Pfaffian of the submatrix of $`(Y_{ij})`$ obtained by taking the rows and columns with indices $`i_1,\mathrm{},i_h`$.

The First and Second Fundamental Theorems for the present situation (, Theorems 6.6, 6.7) state that

1. The ring of invariants $`𝒪(M_{m,2n}(k))^{Sp_{2n}(k)}`$ equals the subalgebra of $`𝒪(M_{m,2n}(k))`$ generated by the $`z_{ij}`$ for $`i<j`$, that is, the image of $`\nu ^{}`$.
2. If $`m2n+1`$, the kernel of $`\nu ^{}`$ is zero, while if $`m2n+2`$, the kernel of $`\nu ^{}`$ is the ideal of $`𝒪(\mathrm{Alt}_m(k))`$ generated by all the Pfaffians $`[i_1,\mathrm{},i_{2n+2}]`$.

A quantized version of this situation was studied by Strickland , who quantized the $`U(𝔰𝔭_{2n}(k))`$-module action on $`𝒪(M_{2n,m}(k))`$ rather than its dual, the $`𝒪(Sp_{2n}(k))`$ coaction. We transpose the matrices and indices from her paper in order to match the notation for the classical situation used above. Since the approaches to quantized enveloping algebras for $`𝔰𝔭_{2n}(k)`$ and quantized coordinate rings for $`Sp_n(k)`$ become more complicated at roots of unity, let us restrict our discussion to a quantum parameter $`qk^\times `$ which is not a root of unity.

Recall that the quantized coordinate rings of the different classical groups coact on different quantized coordinate rings of affine spaces. In particular, $`𝒪_q(Sp_{2n}(k))`$ coacts on an algebra that we denote $`𝒪_q(𝔰𝔭k^{2n})`$, the quantized coordinate ring of symplectic $`2n`$-space (, Definition 14; see , §1.1, for a simpler set of relations). Thus, $`𝒪(M_{m,2n}(k))`$ needs to be quantized by a suitable algebra with $`m2n`$ generators, each row of which generates a copy of $`𝒪_q(𝔰𝔭k^{2n})`$. Let us call this algebra $`𝒪_q((𝔰𝔭k^{2n})^m)`$ and take it to be the $`k`$-algebra with generators $`X_{ij}=x_{j,i}`$ (for $`i=1,\mathrm{},m`$ and $`j=1,\mathrm{},2n`$) satisfying the relations given by Strickland in , Equations (2.1), (2.2), (2.3). (The $`x_{j,i}`$ are Strickland’s generators for the algebra she denotes $`B`$; we transpose the indices for the reasons indicated above.) Similarly, let us write $`𝒪_q(\mathrm{Alt}_m(k))`$ for the $`k`$-algebra with generators $`Y_{ij}=a_{j,i}`$ for $`1j<im`$ satisfying the relations given in , Equations (1.1). As in , Theorem 2.5(2), there is a $`k`$-algebra homomorphism $`\varphi :𝒪_q(\mathrm{Alt}_m(k))𝒪_q((𝔰𝔭k^{2n})^m)`$ such that

$$\varphi (Y_{ts})=\underset{l=1}{\overset{n}{}}q^{l1n}X_{sl}X_{t,2nl+1}\underset{l=1}{\overset{n}{}}q^{nl+1}X_{s,2nl+1}X_{tl}$$

for $`s<t`$.

Set $`B_q=𝒪_q((𝔰𝔭k^{2n})^m)`$ for the time being. Strickland defines an action of $`U_q(𝔰𝔭_{2n}(k))`$ on $`B_q`$ (, p 87). It is clear from the definition of this action that $`B_q`$ is a locally finite dimensional left $`U_q(𝔰𝔭_{2n}(k))`$-module. Hence, $`B_q`$ becomes a right comodule over the Hopf dual $`U_q(𝔰𝔭_{2n}(k))^{}`$ in the standard way (, Lemma 1.6.4(2)), and the $`U_q(𝔰𝔭_{2n}(k))`$-invariants coincide with the $`U_q(𝔰𝔭_{2n}(k))^{}`$-coinvariants (, Lemma 1.7.2(2)). The standard quantized coordinate ring of $`Sp_{2n}(k)`$, which we denote $`𝒪_q(Sp_{2n}(k))`$, is a sub-Hopf-algebra of $`U_q(𝔰𝔭_{2n}(k))^{}`$, and one can check that the coaction $`B_qB_qU_q(𝔰𝔭_{2n}(k))^{}`$ actually maps $`B_q`$ into $`B_q𝒪_q(Sp_{2n}(k))`$. Consequently, $`B_q`$ is a right comodule over $`𝒪_q(Sp_{2n}(k))`$, and its $`𝒪_q(Sp_{2n}(k))`$-coinvariants coincide with its $`U_q(𝔰𝔭_{2n}(k))^{}`$-coinvariants.

Statements of First and Second Fundamental Theorems for quantized coinvariants in the symplectic situation above can be given as follows, where the $`q`$-Pfaffians $`[i_1,\mathrm{},i_h]`$ are defined as in , p 82:

1. The set of coinvariants $`𝒪_q((𝔰𝔭k^{2n})^m)^{\mathrm{co}𝒪_q(Sp_{2n}(k))}`$ equals the image of $`\varphi `$.
2. If $`m2n+1`$, the kernel of $`\varphi `$ is zero, while if $`m2n+2`$, the kernel of $`\varphi `$ is the ideal of $`𝒪_q(\mathrm{Alt}_m(k))`$ generated by all the $`q`$-Pfaffians $`[i_1,\mathrm{},i_{2n+2}]`$.

Both statements have been proved by Strickland (modulo the changes of notation discussed above) under the assumptions that $`\mathrm{char}(k)=0`$ and $`q`$ is transcendental over a subfield of $`k`$ (, Theorem 2.5). Via Theorems 1.2 and 1.3, we obtain the transcendental cases of $`(1_q)`$ and $`(2_q)`$ from the classical results (1) and (2) in arbitrary characteristic. (We note that part of Strickland’s development also involves reduction modulo $`q1`$. See the proof of , Theorem 1.5.) As far as we are aware, it is an open question whether $`(1_q)`$ and $`(2_q)`$ hold when $`q`$ is algebraic over the prime subfield of $`k`$.

## 5 The conjugation action of $`GL_n`$ on $`M_n`$

Fix a positive integer $`n`$, and assume that $`k`$ has characteristic zero. In this section, we consider the quantum analogue of the classical conjugation action of $`GL_n(k)`$ on $`M_n(k)`$. We shall need the trace functions $`\mathrm{tr}_i`$ for $`i=1,\mathrm{},n`$, where $`\mathrm{tr}_i`$ is the sum of the $`i\times i`$ principal minors. Note that $`\mathrm{tr}_1`$ is the usual trace function, and that $`\mathrm{tr}_n`$ is the determinant function. The First and Second Fundamental Theorems for this situation (, Satz 3.1) can be stated as follows:

1. The ring of invariants $`𝒪(M_n(k))^{GL_n(k)}`$ equals the subalgebra of $`𝒪(M_n(k))`$ generated by $`\mathrm{tr}_1,\mathrm{},\mathrm{tr}_n`$.
2. There are no relations among the $`\mathrm{tr}_i`$, that is, $`\mathrm{tr}_1,\mathrm{},\mathrm{tr}_n`$ are algebraically independent over $`k`$.

The coinvariants of a quantum analogue of the conjugation action have been studied in . The right conjugation coaction of $`𝒪_q(GL_n(k))`$ on $`𝒪_q(M_n(k))`$ is the right coaction $`\beta :𝒪_q(M_n(k))𝒪_q(M_n(k))𝒪_q(GL_n(k))`$ given by $`\beta (u):=_{(u)}u_2S(u_1)u_3`$, where we are using the Sweedler notation. In particular, $`\beta (X_{ij})=_{l,m}X_{lm}S(X_{il})X_{mj}`$ for all $`i,j`$. However, as with the interior coaction studied in Section 2, the map $`\beta `$ is not an algebra homomorphism.

Recall that if $`I`$ and $`J`$ are subsets of $`\{1,\mathrm{},n\}`$ of the same size, then the quantum determinant of the quantum matrix subalgebra generated by the $`X_{ij}`$ with $`iI`$ and $`jJ`$ is denoted by $`[I|J]`$ and called a quantum minor of the relevant quantum matrix algebra. For each $`i=1,\mathrm{},n`$, define the weighted sums of principal quantum minors by $`\tau _i:=_Iq^{2w(I)}[I|I]`$, where $`I`$ runs through all $`i`$ element subsets of $`\{1,\mathrm{},n\}`$ and $`w(I)`$ is the sum of the entries in the index set $`I`$. These weighted sums of principal quantum minors provide quantized coinvariants for $`\beta `$ by , Proposition 7.2. One can state First and Second Fundamental Theorems for quantized coinvariants in this situation as follows:

1. The set of coinvariants $`𝒪_q(M_n(k))^{\mathrm{co}𝒪_q(GL_n(k))}`$ is equal to the subalgebra of $`𝒪_q(M_n(k))`$ generated by $`\tau _1,\mathrm{},\tau _n`$.
2. The subalgebra $`k[\tau _1,\mathrm{},\tau _n]`$ is a commutative polynomial algebra of degree $`n`$.

These statements were proved for $`k=`$ and $`q`$ not a root of unity in , Theorem 7.3, by using the corepresentation theory of the cosemisimple Hopf algebra $`𝒪_q(GL_n())`$. We give a partial extension below.

Now let $`k^{}=`$. Suppose that $`qk^\times `$ is transcendental over $``$, set $`R=[q,q^1]`$ and define everything over $`R`$. Then $`𝒪_q(M_n(R))`$ is a right comodule over $`𝒪_q(GL_n(R))`$ by using $`\beta `$ as above. A straightforward calculation shows that the $`R`$-subalgebra generated by $`\tau _1,\mathrm{},\tau _n`$ is contained in $`𝒪_q(M_n(R))^{\mathrm{co}𝒪_q(GL_n(R))}`$; see, for example, , Proposition 7.2. Also, note that when $`q=1`$ the coinvariants $`\tau _1,\mathrm{},\tau _n`$ coincide with the classical traces $`\mathrm{tr}_1,\mathrm{},\mathrm{tr}_n`$. Let $`F(R)`$ denote the free $`R`$-algebra on generators $`\gamma _1,\mathrm{},\gamma _n`$, and consider $`F(R)`$ to be graded by setting $`\mathrm{deg}(\gamma _i)=i`$. Let $`\varphi _q`$ be the $`R`$-algebra homomorphism sending $`\gamma _i`$ to $`\tau _i`$. Then $`\varphi _q`$ is homogeneous of degree $`0`$ and the image of $`\varphi _q`$ is contained in $`𝒪_q(M_n(R))^{\mathrm{co}𝒪_q(GL_n(R))}`$. The homogeneous components of $`𝒪_q(M_n(R))`$ and $`F(R)`$ are finitely generated free $`R`$-modules with $`\varphi _q(F(R)_j)𝒪_q(M_n(R))_j`$ and $`\beta (𝒪_q(M_n(R))_j)𝒪_q(M_n(R))_j𝒪_q(GL_n(R))`$. The classical First Fundamental Theorem (1) says that $`\overline{\varphi _q}`$ maps $`\overline{F(R)}`$ onto the coinvariants of $`\overline{𝒪_q(M_n(R))}`$. Theorem 1.2 now yields the quantized First Fundamental Theorem $`(1_q)`$ for the case that $`\mathrm{char}(\mathrm{k})=0`$ and $`q`$ is transcendental over $``$.

In , Corollary 2.3, Cohen and Westreich show that the $`\tau _i`$ commute, by exploiting the coquasitriangular structure of $`𝒪_q(GL_n(k))`$ (see, e.g., , Theorem 3.1 and Proposition 4.1; a more detailed proof for the case $`k=`$ is given in , Theorem 10.9). Thus, if we set $`I`$ to be the ideal of $`F(R)`$ generated by the commutators $`\gamma _i\gamma _j\gamma _j\gamma _i`$, we see that $`I\mathrm{ker}(\varphi _q)`$. It is obvious that $`I`$ is a homogeneous ideal. The classical theory shows that $`\mathrm{ker}(\overline{\varphi _q})=\overline{I}`$. Thus, Theorem 1.3 yields the Second Fundamental Theorem $`(2_q)`$ in the case under discussion.

K R Goodearl,
Department of Mathematics,
University of California, Santa Barbara,
CA 93106,
USA
email: goodearl@math.ucsb.edu
T H Lenagan,
School of Mathematics,
James Clerk Maxwell Building,
Kings Buildings,
Mayfield Road,
Edinburgh EH9 3JZ,
Scotland
email: tom@maths.ed.ac.uk


text:
# Remarks on some quantum effects in the spacetime of a cosmic string

## VI. CONCLUSIONS

In the spacetime of a cosmic string we studied the behaviour of a particle in the presence of the Kratzer and Morse potentials in addition to a delta function interaction.

In the case of Kratzer plus a delta function interactions, if one consider $`l0`$, there are bound states with the same energy corresponding to the case in which the delta interaction is absent. This means that there is no contribution coming from the delta interaction. In the case in which $`l=0`$ and $`B=0`$, the presence of the delta interaction prevents the existence of bound states.

The case corresponding to the Morse potential plus a delta function interaction, presents bound states which are not affected by the presence of the delta function interaction in any situation. In this way the introduction of a delta function gives us no additional contribution to the energy spectra compared with the case in which this term is not present.

It is worth commenting that in both cases the obtained results tell us that the energy spectra are modified as compared to the flat spacetime Minkowski result and these shifts are connected with the conical structure of the spacetime generated by a cosmic string. In other words, these shifts in the energies are due completely to the topological features of this spacetime.

The magnitude of the modifications in the spectra of the quantum mechanical systems by the presence of the cosmic string is measurable, in principle. To be more realistic, if we want to produce observable modifications at the astrophysical scale, one needs a large number of particles in the states that we have studied. We can also have the possibility of getting a strong contribution to real spectral effects if the cosmic strings occur in large number, like, for example, in superfluid vortices in neutron stars which are expected to occur with densities of $`10^6`$ vortices per square centimeter of stellar cross section.

To end up, let us comment that the study of a quantum system in a non-trivial gravitational background, like in the spacetime of a cosmic string considered in this paper, may shed some light on the problems of combining quantum mechanics and general relativity.

## Acknowledgments

We acknowledge Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) - Programa PROCAD, for partial financial support.


text:
# Theory of local heating in nanoscale conductors

## Abstract

We report first-principles calculations of local heating in nanoscale junctions formed by a single molecule and a gold point contact. Due to the lower current density and larger heat dissipation, the single molecule heats up less than the gold point contact. We also find that, at zero temperature, a threshold bias $`V_{onset}`$ of about 6 mV and 11 mV for the molecule and the point contact, respectively, is required to excite the smallest vibrational mode and generate heat. The latter estimate is in very good agreement with recent experimental results on the same system. At a given external bias $`V`$ below $`V_{onset}`$, heating becomes noticeable when the background temperature is on the order of $`e(V_{onset}V)/k_B`$. Above $`V_{onset}`$, local heating increases dramatically with increasing bias but is also considerably suppressed by thermal dissipation into the electrodes. The results provide a microscopic picture of current-induced heat generation in atomic-scale structures.

Local heating occurs when electrons diffusing in a conductor release energy to the ions via scattering with phonons. The amount of heat generated in a given portion of the conductor depends on several factors: the strength of the electron-phonon interaction, the current density, the background temperature, and the electron mean free path. In a nanoscale junction, the electron mean free path is large compared to the dimensions of the junction. As a consequence, each electron releases only a small fraction of its energy during the time it spends in the junction. todorov1 ; todorov2 ; todorov3  However, there can still be substantial local heating due to the large current density in nanoscale junctions. Indeed, such an effect has recently been observed in several atomic-scale structures. vieira ; muller ; van  Apart from its fundamental importance in solid state physics, the problem has thus gained renewed interest due to its possible impact on nanoscale electronics. At this length scale, all atoms of the junction and corresponding vibrational modes need to be treated explicitely, and the electronic distribution calculated self-consistently with the correct scattering boundary conditions. Only a few theoretical investigations, mainly using the tight-binding approximation, have tackled this problem at the atomic level. todorov1 ; todorov2 ; todorov3

In this letter, we derive a general expression for the power transferred by the electrons to the vibrational modes of a nanoscale junction and calculate the local heating using first-principles approaches. Combined with a model of heat transfer to the electrodes, the approach provides a microscopic and detailed picture of current-induced heat generation in nanoscale conductors. As an example, we discuss local heating for a single molecule between gold electrodes and a gold point contact. We find that the single-molecule junction heats up less than the gold point contact due to a larger heat dissipation into the electrodes and larger resistance to electron flow. In the case of the gold point contact, experimental data is available which is in very good agreement with the predicted threshold bias, $`V_{onset}`$, for heat generation and corresponding local temperature. At a given external bias $`V`$ below $`V_{onset}`$, we find that local heating becomes noticeable when the background temperature is larger than $`e(V_{onset}V)/k_B`$, but is also considerably suppressed by thermal dissipation into the electrodes.

Let us start by considering a nanoscale structure between two bulk electrodes. The many-body Hamiltonian of the system is

$$H=H_{el}+H_{ion}+H_{elion},$$
(1)
where $`H_{el}`$ is the electronic Hamiltonian, $`H_{ion}=_{i=1}^N𝐏_i^2/2M_i+_{i<j}V_{ion}(𝐑_i𝐑_j)`$ is the ionic Hamiltonian, and $`H_{elion}=_{i,j}V_{elion}(𝐫_i𝐑_j)`$ describes the electron-ion interaction. $`𝐑_i`$, $`𝐏_i`$, and $`M_i`$ are the coordinates, momentum, and mass, respectively, of the i-th ion. $`𝐫_i`$ is the coordinate of the i-th electron. In the adiabatic approximation, the Hamiltonian $`\left(\text{1}\right)`$ has effective single-particle eigenvalues $`\mathrm{\Psi }_E^{L(R)}(𝐫,𝐊_{})`$ with energy E and momentum $`𝐊_{}`$ parallel to the electrode surface, corresponding to electrons incident from the left (right) electrodes. diventra1  We calculate the single-particle wavefunctions using a scattering approach within the density functional theory of many-electron systems. diventra1

In order to calculate the electron-phonon interaction, we consider a small deviation $`𝐐_i=𝐑_i𝐑_i^0`$ of the i-th ion from its equilibrium position $`𝐑_i^0`$. We introduce normal coordinates $`\left\{q_{i\mu }\right\}`$ such that the $`\mu `$-th component ($`\mu =x,y,z`$) of $`𝐐_i`$ is

$$\left(𝐐_i\right)_\mu =\underset{j=1}{\overset{N}{}}\underset{\nu =1}{\overset{3}{}}A_{i\mu ,j\nu }q_{j\nu }.$$
(2)
The transformation matrix, $`𝐀=\left\{A_{i\mu ,j\nu }\right\}`$, satisfies the orthonormality relations: $`_{i,\mu }M_iA_{i\mu ,j\nu }A_{i\mu ,j^{}\nu ^{}}=\delta _{j\nu ,j^{}\nu ^{}}`$. The Hamiltonian describing the ionic vibrations can then be decoupled into a set of independent harmonic oscillators:

$$H_{vib}=\frac{1}{2}\underset{i,\mu vib.}{}\dot{q}_{i\mu }^2+\frac{1}{2}\underset{i,\mu vib.}{}\omega _{i\mu }^2q_{i\mu }^2,$$
(3)
where $`\left\{\omega _{i\mu }\right\}`$ are the normal mode frequencies and the summations are carried out for all normal modes. We calculate these modes from first-principles. sayvetz

We now introduce the field operator, $`\widehat{\mathrm{\Psi }}=\widehat{\mathrm{\Psi }}^L+\widehat{\mathrm{\Psi }}^R`$, which describes electrons incident from the left (L) and right (R) electrodes, where chen

$$\widehat{\mathrm{\Psi }}^{L(R)}=\underset{E}{}a_E^{L(R)}\mathrm{\Psi }_E^{L(R)}(𝐫,𝐊_{}).$$
(4)
The coefficients $`a_E^{L(R)}`$ are the annihilation operators for electrons incident from the left (right) electrode. They satisfy the usual anti-commutation relations $`\{a_E^i,a_E^{}^j\}=\delta _{ij}\delta \left(EE^{}\right)`$. We also assume that the electrons rapidly thermalize into the bulk electrodes so that their statistics are given by the equilibrium Fermi-Dirac distribution, $`f_E^{L(R)}=1/(\mathrm{exp}[(EE_{FL(R)})/k_BT_e]+1)`$, in the left (right) electrodes, where $`T_e`$ is the background temperature.

We can now express $`\left(𝐐_i\right)_\mu `$ in terms of boson annihilation and creation operators. Together with the field operator $`\widehat{\mathrm{\Psi }}`$, the second-quantized form of $`H_{vib}`$ and the electron-vibration interaction, $`H_{elvib}`$, can be written as

$$H_{vib}=\underset{j\nu vib.}{}(b_{j\nu }^{}b_{j\nu }+\frac{1}{2})\mathrm{}\omega _{j\nu },$$
(5)
and

$`H_{elvib}`$ $`={\displaystyle \underset{\alpha ,\beta }{}}{\displaystyle \underset{E_1,E_2}{}}{\displaystyle \underset{i\mu ,j\nu vib.}{}}`$
$`\sqrt{{\displaystyle \frac{\mathrm{}}{2\omega _{j\nu }}}}A_{i\mu ,j\nu }J_{E_1,E_2}^{i\mu ,\alpha \beta }a_{E_1}^\alpha a_{E_2}^\beta \left(b_{j\nu }+b_{j\nu }^{}\right),`$ (6)
where $`\alpha ,\beta =L,R`$ ; $`i,j=1,\mathrm{},N`$; and $`\mu ,\nu =1,2,3`$. The quantity $`J_{E_1,E_2}^{i\mu ,\alpha \beta }`$ is the electron-vibration coupling constant and has the form

$$J_{E_1,E_2}^{i\mu ,\alpha \beta }=𝑑𝐫𝑑𝐊_{}\mathrm{\Psi }_{E_1}^\alpha (𝐫,𝐊_{})_\mu V^{ps}(𝐫,𝐑_i)\mathrm{\Psi }_{E_2}^\beta (𝐫,𝐊_{}),$$
(7)
where we have chosen to describe the electron-ion interaction with the pseudopotentials $`V^{ps}(𝐫,𝐑_i)`$ for each i-th ion. diventra1  $`b_{j\nu }`$ are the annihilation operators for the $`j\nu `$-th vibrational modes and satisfy the commutation relation $`[b_{j\nu },b_{j^{}\nu ^{}}^{}]=\delta _{j\nu ,j^{}\nu ^{}}`$. The statistics of these modes are described by the Bose-Einstein distribution:

$$n_{j\nu }=1/\left[\mathrm{exp}\left(\mathrm{}\omega _{j\nu }/k_BT_w\right)1\right],$$
(8)
where $`T_w`$ is the local temperature of the junction.

For each normal mode, we can now calculate the rates of thermal energy generated by the electron-vibration interactions corresponding to the first-order processes described in Fig. 1. These processes correspond to electrons incident from the right or left electrode that absorb (cooling) or emit (heating) energy because of the electron-vibration scattering. We evaluate these rates with the Fermi golden rule

$`W_{j\nu }^{R,k}`$ $`=2\pi \mathrm{}\left(\delta _{k,2}+n_{j\nu }\right){\displaystyle 𝑑E\left|\underset{i\mu }{}A_{i\mu ,j\nu }J_{E\pm \mathrm{}\omega _{j\nu },E}^{i\mu ,LR}\right|^2}`$
$``$ $`f_E^R(1f_{E\pm \mathrm{}\omega _{j\nu }}^L)D_{E\pm \mathrm{}\omega _{j\nu }}^LD_E^R,`$ (9)
$$W_{j\nu }^{L,k}=W_{j\nu }^{R,k}(RL),$$
(10)
where $`\mathrm{"}RL\mathrm{"}`$ means interchange of labels R and L; the positive (negative) sign in Eq. $`\left(\text{9}\right)`$ is for $`k=1(2)`$, corresponding to relaxation (excitation) of vibrational modes; $`D_E^{L(R)}`$ is the partial density of states corresponding to $`\mathrm{\Psi }_E^{L(R)}`$, whose sum is the total density of states. The term $`\delta _{k,2}`$ corresponds to spontaneous emission. Finally, a factor of 2 due to spin degeneracy appears in Eq. $`\left(\text{9}\right)`$.

Since electrons can excite all possible energy levels of a mode with frequency $`\omega _{j\nu }`$, the statistical average $`n_{j\nu }`$ is required. The total thermal power generated in the junction is therefore the sum over all vibrational modes for the four processes of Fig. $`\left(\text{1}\right)`$:

$$P=\underset{j\nu vib.}{}\left(W_{j\nu }^{R,2}+W_{j\nu }^{L,2}W_{j\nu }^{R,1}W_{j\nu }^{L,1}\right)$$
(11)
Equation $`\left(\text{11}\right)`$ is the central result of this paper. It allows for a first-principles calculation of the local temperature in a nanoscale junction. We now discuss results for two specific cases: local heating in a benzene-dithiolate molecular junction and a gold point contact (see schematics in Fig. 2). We also assume the left electrode to be positively biased. At zero temperature (i.e., $`T_e=0`$ and $`T_w=0`$), the heating processes $`\left\{W_{j\nu }^{L,2}\right\}`$, corresponding to electrons incident from the left electrode, vanish due to the Pauli exclusion principle; the cooling processes $`\left\{W_{j\nu }^{R,1}\right\}`$ and $`\left\{W_{j\nu }^{L,1}\right\}`$, corresponding to the transitions from a high to a low energy level of the modes, are also prohibited because all modes are at the ground state. The only nonzero contribution to local heating is therefore from $`W_{j\nu }^{R,2}`$, i.e.

$`P`$ $`=2\pi \mathrm{}{\displaystyle \underset{j\nu vib.}{}}\left(1+n_{j\nu }\right)`$
$`{\displaystyle _{E_{FL}+\mathrm{}\omega _{j\nu }}^{E_{FR}}}dE|{\displaystyle \underset{i\mu }{}}A_{i\mu ,j\nu }J_{E\mathrm{}\omega _{j\nu },E}^{i\mu ,LR}|^2D_{E\mathrm{}\omega _{j\nu }}^LD_E^R.`$ (12)
A bias greater than $`V_{onset}=\mathrm{min}\{\mathrm{}\omega _{j\nu }\}/e`$ is therefore necessary to generate heat. The smallest vibrational frequency calculated from first principles sayvetz  is about 6 mV and 11 mV for the molecule and the point contact, respectively. The latter estimate is in very good agreement with recent experimental observations. vieira  When the bias is smaller than the threshold voltage, local heating is only possible at nonzero background temperature $`T_e`$. This is caused by a small fraction of thermally excited electrons which can induce level transitions of the normal modes. The heating generated is substantial when $`k_BT_e\mathrm{min}\{\mathrm{}\omega _{j\nu }\}(E_{FR}E_{FL})`$.

At $`T_e=0`$ and $`T_w>0`$, the junction heats up progressively, and eventually an equilibrium temperature is reached when the heating processes ($`W_{j\nu }^{R,2}`$ and $`W_{j\nu }^{L,2}`$) balance the cooling processes ($`W_{j\nu }^{R,1}`$and $`W_{j\nu }^{L,1}`$).

The corresponding local equilibrium temperature is plotted in Fig. 2 for both the single molecule junction and the gold point contact. It is evident from Fig. 2 that the equilibrium temperature increases abruptly above the threshold voltage and it is already substantial at biases of only few mV. The reason for this dramatic increase resides again in the Pauli exclusion principle which suppresses the cooling processes considerably.

In the case of the gold point contact, the longitudinal vibrational mode of the single gold atom ($`\mathrm{}\omega 11.5`$ meV) contributes the most to the local heating above $`V=11.5`$ mV, even though the two transverse modes have slightly smaller frequencies ($`\mathrm{}\omega 10.8`$ meV) and are excited at a lower bias. In linear response ($`V<10`$ mV), two modes contribute to local heating in the case of the single-molecule junction (see Fig. 3).

One, with energy $`\mathrm{}\omega 6`$ meV, corresponds to the central benzene ring moving up and down with respect to its equilibrium position (Fig. 3(a)). The second, with energy $`\mathrm{}\omega 9`$ meV, corresponds to the central ring moving sideways with respect to its equilibrium position (Fig. 3(b)). The first mode contributes to local heating almost three orders of magnitude more than the second one as determined by the transformation matrix $`A_{i\mu ,j\nu }`$. At a bias of about 0.5V, all vibrational modes of the molecular junction are excited. The mode that contributes the most to the heating corresponds to an in-plane “breathing” of the central carbon ring (not shown). mioprlforce

So far we have assumed the junction is thermally isolated. However, the majority of the heat generated in the junction is actually transferred to the electrodes. We estimate the thermal conductance following the approach of Patton and Geller. geller  We assume the junction to be a weak thermal link with a given stiffness $`K`$, which we evaluate from first principles. prec1  We then estimate the thermal current into the electrodes via elastic phonon scattering as geller

$$I_{th}=\frac{4\pi K^2}{\mathrm{}}𝑑\epsilon \epsilon N_L\left(\epsilon \right)N_R\left(\epsilon \right)\left[n_L(\epsilon )n_R(\epsilon )\right],$$
(13)
where $`n_{L(R)}`$ is the Bose-Einstein distribution function, $`N_{L(R)}\left(\epsilon \right)`$ is the spectral density of states at the left (right) electrode surface, and $`K=\pi d^2Y/(4l)`$. $`Y`$ is the Young’s modulus of the junction, and $`d`$ ($`l`$) is its diameter (length). geller  We note that the temperature profile along a nanojunction is nearly constant and almost equal to the average temperature of the thermal reservoirs. talkner ; dhar ; ciraci ; miyashita  The thermal current from the junction with temperature $`T_w`$ dissipated to the left electrode with temperature $`T_e`$ is thus equivalent to the thermal current of a weak thermal link between reservoirs with temperatures $`T_e`$ and $`2T_wT_e`$. Analogously for the thermal current into the right electrode. The effective local temperature, resulting from the equilibrium between local heating and heat dissipation into the electrodes, is plotted in Fig. 4 at $`T_e=0`$ K. Values of the local temperature for the gold contact are in good agreement with experimental results van  and previous theoretical estimates. todorov1

It is evident from Fig. 4 that the local temperature is considerably reduced by heat transfer into the electrodes even for relatively large biases (cf. Fig. 2). It is also evident that at any given bias the single-molecule junction heats up less than the gold point contact. This is due to the larger stiffness of the molecule and its larger resistance to electrical current.

We thank T.N. Todorov for useful discussions. We acknowledge support from the NSF Grant Nos. DMR-01-02277 and DMR-01-33075, and Carilion Biomedical Institute. Acknowledgement is also made to the Donors of The Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research.