text:
# Metal-to-Insulator Transition, Spin Gap Generation, and Charge Ordering in Geometrically Frustrated Electron Systems

## I Introduction

Geometrical frustration in both localized and itinerant electron systems is an important ingredient giving rise to a rich variety of condensed phases.  In localized spin systems, magnetic frustration suppresses a tendency toward a conventional long-range order, and may stabilize some exotic state such as a spin liquid or a valence bond crystal, as has been extensively explored both experimentally and theoretically.  Also, for itinerant systems, it has been argued that geometrical frustration may cause some novel phenomena such as heavy fermion state, anomalous Hall effect induced by the chiral order, and so forth. Among them, metal-to-insulator transition (MIT) in geometrically frustrated systems is an intriguing unsettled issue. It has been found experimentally that the pyrochlore oxides, $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$ and $`\mathrm{Cd}_2\mathrm{Os}_2\mathrm{O}_7`$, and the spinel compounds, $`\mathrm{CuIr}_2\mathrm{S}_4`$ and $`\mathrm{MgTi}_2\mathrm{O}_4`$, exhibit MIT without magnetic long-range order at finite critical temperatures. Since such systems possess the fully-frustrated lattice structure, referred to as a network of corner-sharing tetrahedra (that is, a pyrochlore lattice), the magnetic properties of the insulating phase are not yet understood. Moreover the mechanism of the MITs observed in these systems is still an open problem. In contrast to the localized spin systems, the presence of charge degrees of freedom provides a route for the relaxation of magnetic frustration. However, when electron correlation is sufficiently strong, the magnetic frustration may still affect the low-energy properties significantly. Thus, it is expected that geometrical frustration plays an important role in the MITs. From this point of view, in the present paper, we study the interplay between electron correlation and geometrical frustration in the Hubbard model on a three-dimensional (3D) pyrochlore lattice and on a two-dimensional (2D) checkerboard lattice, the so-called 2D pyrochlore (FIG.1). Although real pyrochlore oxides and spinel compounds have electronic structure composed of $`t_{2g}`$ orbitals, the present study on these simpler single-band models may provide important insight into the role of geometrical frustration in MIT. Furthermore, $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$ has, apart from the $`t_{2g}`$ band, a nearly half-filled Tl $`s`$ band, whose important features are described by the 3D pyrochlore Hubbard model. We believe that this model may provide a useful understanding of the MIT undergone in this material.

The non-interacting energy bands of these two Hubbard models have a common interesting feature: They consist of a flat band (or two degenerate flat bands) on the upper band edge and a dispersive band that is tangent to the flat band (or flat bands) at the $`\mathrm{\Gamma }`$ point. Itinerant ferromagnetism in the case that the flat bands are partially occupied has been extensively studied by several authors so far. This particular band structure is due to the geometrical property of line graph in which the above 2D and 3D pyrochlore lattices are classified. According to a theorem of the graph theory, a tight-binding model on a line graph generated from a bipartite graph with $`V`$ vertices and $`E`$ edges has flat bands with the degeneracy $`D_f=lim_N\mathrm{}(EV+1)/N`$ lying on the band edge of dispersive bands. Here $`N`$ is the total number of unit cells on the lattice. It should be noted that the existence of the flat bands is analogous to the macroscopically large degeneracy of the ground state of classical spin systems on line graphs. Since line graphs consist of a network of complete graphs which have a frustrated structure, the presence of the flat bands is a result of geometrical frustration inherent in the lattice structure. We would like to stress that, to study effects of geometrical frustration in correlated electron systems, we should distinguish two classes of geometrically frustrated systems: one is the class of line graph, and the other is not, and does not possess flat bands. For example, a triangular lattice is classified in the latter class. In this paper, we are concerned with the former class, and show that, in the half-filling case, the geometrical frustration in the above models drives the system into an insulating state with a spin gap as well as a charge gap. Also, in the insulating state, the spin rotational symmetry is not broken, while charge ordering exists. The results of this paper have been partially reported in Ref.43 before.

The paper is organized as follows. In Sec. II, we introduce the model and present briefly some basic results derived by perturbative expansion in terms of electron-electron interaction. In Sec. III, the renormalization group method applied to the pyrochlore Hubbard models is developed. The results for the 2D and 3D cases are given in Sec.IV and V, respectively. In particular, we discuss the (semi-)metal-to-insulator transition caused by geometrical frustration, and the properties of the insulating state in which both spin and charge excitations have a gap. We confirm our results with the use of the mean field analysis. The effect of the coupling with lattice degrees of freedom in the presence of the charge ordering is also discussed. Summary is given in Sec. VI.

## II Model Hamiltonians and Some Perturbative Results

Our system is described by the single-band Hubbard model defined on the 2D checkerboard lattice or the 3D pyrochlore lattice shown in FIG.1. Diagonalizing the kinetic term, we write the Hamiltonian as

$`H={\displaystyle \underset{\mu =1}{\overset{m}{}}}{\displaystyle \underset{k\sigma }{}}E_{k\mu }a_{k\mu \sigma }^{}a_{k\mu \sigma }`$ (1)
$`+{\displaystyle \frac{U}{N}}{\displaystyle \underset{k,k^{},q}{}}{\displaystyle \underset{\alpha \beta \gamma \delta }{}}\mathrm{\Gamma }_{\alpha \beta \gamma \delta }^0(kq,k^{}+q;k^{},k)`$ (2)
$`\times a_{kq\alpha }^{}a_{k^{}+q\beta }^{}a_{k^{}\gamma }a_{k\delta },`$ (3)
$`\mathrm{\Gamma }_{\alpha \beta \gamma \delta }^0(k_1,k_2;k_3,k_4)={\displaystyle \underset{\nu =1}{\overset{m}{}}}s_{\nu \alpha }(𝒌_\mathrm{𝟏})s_{\nu \beta }(𝒌_\mathrm{𝟐})s_{\nu \gamma }(𝒌_\mathrm{𝟑})s_{\nu \delta }(𝒌_\mathrm{𝟒}),`$ (4)
where $`m=2`$ in the 2D case, and $`m=4`$ in the 3D case. $`a_{k\mu \sigma }`$ ($`a_{k\mu \sigma }^{}`$) is the annihilation (creation) operator for electron with momentum $`k`$ and spin $`\sigma `$ in the $`\mu `$-band.

In the 2D case,

$`E_{k1}`$ $`=`$ $`2,`$ (5)
$`E_{k2}`$ $`=`$ $`4\mathrm{cos}k_x\mathrm{cos}k_y2,`$ (6)
$`s_{11}(𝒌)=s_{22}(𝒌)={\displaystyle \frac{\mathrm{sin}[(k_x+k_y)/2]}{\sqrt{1\mathrm{cos}k_x\mathrm{cos}k_y}}},`$ (7)
$`s_{21}(𝒌)=s_{12}(𝒌)={\displaystyle \frac{\mathrm{sin}[(k_xk_y)/2]}{\sqrt{1\mathrm{cos}k_x\mathrm{cos}k_y}}}.`$ (8)
In the 3D case,

$`E_{k1}`$ $`=`$ $`E_{k2}=2,`$ (9)
$`E_{k3}`$ $`=`$ $`2+2\sqrt{1+t_k},`$ (10)
$`E_{k4}`$ $`=`$ $`22\sqrt{1+t_k},`$ (11)
$`t_k`$ $`=`$ $`\mathrm{cos}(2k_x)\mathrm{cos}(2k_y)+\mathrm{cos}(2k_y)\mathrm{cos}(2k_z)`$ (13)
$`+\mathrm{cos}(2k_z)\mathrm{cos}(2k_x).`$
Using the abbreviation, $`s(x\pm y)\mathrm{sin}(k_x\pm k_y)`$ etc., we write down $`s_{\mu 1},s_{\mu 2}`$(k) in the 3D case,

$`(s_{11}(k),s_{21}(k),s_{31}(k),s_{41}(k))`$ (14)
$`=(s(x+z),s(yz),s(x+y),0)/n_+,`$ (15)
where $`n_\pm =\sqrt{s(x\pm z)^2+s(yz)^2+s(x+y)^2}`$, and,

$`(s_{12}(k),s_{22}(k),s_{32}(k),s_{42}(k))`$ (16)
$`=(s(x+z)s(xz)s(yz)`$ (17)
$`s(y+z)(s(yz)^2+s(x+y)^2),`$ (18)
$`s(x+z)s(y+z)s(yz)`$ (19)
$`s(xz)(s(x+z)^2+s(x+y)^2),`$ (20)
$`s(x+y)(s(x+z)s(y+z)+s(xz)s(yz)),`$ (21)
$`s(x+y)n_+^2)/n_2,`$ (22)
for $`k_x+k_y0`$, where $`n_2=n_+[n_+^2n_{}^2(s(x+z)s(y+z)+s(xz)s(yz))^2]^{\frac{1}{2}}`$, and,

$`(s_{12}(k),s_{22}(k),s_{32}(k),s_{42}(k))`$ (24)
$`=(s(2x),s(2x),2s(xz),2s(x+z))`$
$`\times `$ $`1/\sqrt{2s(2x)^2+4s(xz)^2+4s(x+z)^2}`$ (25)
for $`k_x+k_y=0`$. The expressions of $`s_{\mu 3}(k)`$ and $`s_{\mu 4}(k)`$ are very complicated. However in the following, we need only $`s_{\mu 3}(k)`$ for small $`k`$, which is given by,

$`(s_{13}(k),s_{23}(k),s_{33}(k),s_{43}(k))`$ (26)
$`=(k_xk_y+k_z,k_x+k_y+k_z,`$ (27)
$`k_x+k_yk_z,k_xk_yk_z)/2|k|.`$ (28)
The annihilation operator of electrons at the $`\mu `$-th site in a unit cell is given by $`c_{k\mu \sigma }=_{\nu =1}^ms_{\mu \nu }(𝒌)a_{k\nu \sigma }`$.

As mentioned in the introduction, these systems have the flat band(s), $`E_{k1}`$ for the 2D case, and $`E_{k1}`$, $`E_{k2}`$ for the 3D case. In the half-filling case, $`n=1`$, on which we concentrate henceforth, the flat band(s) is empty, while the dispersive band(s) below the flat band(s) is fully occupied. In the non-interacting half-filling case, the system is in a semi-metal state, since the Fermi velocity is vanishing, though there is no excitation gap. In the following, we study how this state is affected by electron correlation.

As shown in Ref.27, at the half-filling, the perturbative calculation in $`U`$ for the Hamiltonian (3) suffers from divergences of the single-particle self-energy, due to the presence of the flat band(s). In the 2D case, the perturbative expansion of the self-energy gives,

$`\mathrm{Re}\mathrm{\Sigma }^{2\mathrm{D}}(\epsilon )\mathrm{const}.+cU^2\mathrm{log}(8t/\epsilon )+\mathrm{}.`$ (29)
In the 3D case, we have,

$`\mathrm{Re}\mathrm{\Sigma }^{3\mathrm{D}}(\epsilon )`$ $``$ $`\mathrm{const}.+c_2U^2\sqrt{|\epsilon |}+c_3U^4/\sqrt{|\epsilon |}`$ (31)
$`+c_4U^4/|\epsilon |^{3/2}+\mathrm{}.`$
These singular behaviors imply that some instability may be induced by electron correlation. To pursue this possibility, we will carry out the resummation of divergent terms using the renormalization group method in the following sections.

## III Renormalization Group Equations

To treat the infrared divergences appeared in perturbative expansion in a controlled manner, we exploit the renormalization group (RG) method. In previous application of the RG method to electron systems, a momentum cutoff that separates the neighborhood of the Fermi surface from the higher momentum part is introduced. However, in the presence of the flat band(s), this procedure is not applicable. To circumvent this problem, we introduce the infrared energy cutoff $`\mathrm{\Lambda }`$ in the following manner:

$`\psi _{\mu \sigma }(k,\epsilon _n)`$ $`=`$ $`\psi _{\mu \sigma }^>(k,\epsilon _n)\mathrm{\Theta }(|\epsilon _n|\mathrm{\Lambda })`$ (33)
$`+\psi _{\mu \sigma }^<(k,\epsilon _n)\mathrm{\Theta }(\mathrm{\Lambda }|\epsilon _n|).`$
Here, $`\psi _{\mu \sigma }(k,\epsilon )`$ is the Grassmann field corresponding to $`a_{k\mu \sigma }`$.

Using a standard method, we obtain the RG equations of the single-particle self-energy for electrons in the $`\mu `$ and $`\nu `$ bands, $`\mathrm{\Sigma }_{\mu \nu }(k)`$, and the 4-point vertex functions for electrons in the $`\alpha `$, $`\beta `$, $`\gamma `$, and $`\delta `$ bands, $`\mathrm{\Gamma }_{\alpha \beta \gamma \delta }(k_1,k_2;k_3,k_4)`$:

$`{\displaystyle \frac{\mathrm{\Sigma }_{\mu \nu }^\mathrm{\Lambda }(k)}{\mathrm{\Lambda }}}={\displaystyle \underset{k^{}}{}}\delta (|\epsilon _n^{}|\mathrm{\Lambda })G_{\alpha \beta }^\mathrm{\Lambda }(k^{})`$ (34)
$`\times \mathrm{\Gamma }_{\mu \beta \nu \alpha }^{(4)\mathrm{\Lambda }}(k,k^{};k,k^{}),`$ (35)
$`{\displaystyle \frac{\mathrm{\Gamma }_{\alpha \beta \gamma \delta }^{(4)\mathrm{\Lambda }}(k_1,k_2;k_3,k_4)}{\mathrm{\Lambda }}}={\displaystyle \underset{k,k^{}}{}}{\displaystyle \underset{\mu \nu \lambda \kappa }{}}[\mathrm{\Theta }(|\epsilon _n|\mathrm{\Lambda })\delta (|\epsilon _n^{}|\mathrm{\Lambda })`$ (36)
$`+\mathrm{\Theta }(|\epsilon _n^{}|\mathrm{\Lambda })\delta (|\epsilon _n|\mathrm{\Lambda })]G^\mathrm{\Lambda }_{\mu \lambda }(k)G^\mathrm{\Lambda }_{\nu \kappa }(k^{})`$ (37)
$`\times [{\displaystyle \frac{1}{2}}\mathrm{\Gamma }_{\alpha \beta \mu \nu }^{(4)\mathrm{\Lambda }}(k_1,k_2;k,k^{})\mathrm{\Gamma }_{\lambda \kappa \gamma \delta }^{(4)\mathrm{\Lambda }}(k,k^{};k_3,k_4)\delta _{k_1+k_2,k+k^{}}`$ (38)
$`\mathrm{\Gamma }_{\alpha \mu \gamma \nu }^{(4)\mathrm{\Lambda }}(k_1,k;k_3,k^{})\mathrm{\Gamma }_{\kappa \beta \lambda \delta }^{(4)\mathrm{\Lambda }}(k^{},k_2;k,k_4)\delta _{k_1+k,k_3+k^{}}`$ (39)
$`+\mathrm{\Gamma }_{\alpha \mu \delta \nu }^{(4)\mathrm{\Lambda }}(k_1,k;k_4,k^{})\mathrm{\Gamma }_{\kappa \beta \lambda \gamma }^{(4)\mathrm{\Lambda }}(k^{},k_2;k,k_3)\delta _{k_1+k,k_4+k^{}}]`$ (40)
$`+{\displaystyle \underset{k}{}}\delta (|\epsilon _n|\mathrm{\Lambda })G_{\mu \nu }^\mathrm{\Lambda }(k)\mathrm{\Gamma }_{\alpha \beta \mu \nu \gamma \delta }^{(6)\mathrm{\Lambda }}(k_1,k_2,k,k,k_3,k_4).`$ (41)
Here $`G_{\mu \nu }^\mathrm{\Lambda }(k)=[(\mathrm{i}\epsilon _nE_{k\mu })\delta _{\mu \nu }\mathrm{\Sigma }_{\mu \nu }^\mathrm{\Lambda }(k)]^1`$ and $`k=(\mathrm{i}\epsilon _n,𝒌)`$ and so forth. $`\mathrm{\Gamma }^{(6)\mathrm{\Lambda }}`$ is the 6-point vertex. The first, second, and third terms of the right-hand side of (41) correspond to BCS, ZS, and ZS’ processes, respectively, of which the diagrammatic expressions are shown in FIG.2(a).

In the following, we investigate the RG flow of the 4-point vertex functions up to one-loop order, and drop the 6-point vertex $`\mathrm{\Gamma }^{(6)\mathrm{\Lambda }}`$ and the self-energy $`\mathrm{\Sigma }^\mathrm{\Lambda }(k)`$ in the right-hand side of (41). In our systems, there are six species of 4-point vertices, as shown in FIG.2(b), apart from the spin degrees of freedom and the two-fold degeneracy of the flat bands in the 3D case. We assume that the momentum dependences of the 4-point vertex functions are given mainly by $`\mathrm{\Gamma }^0(k_1,k_2;k_3,k_4)`$ in the renormalization processes. This is made explicitly by replacing $`\mathrm{\Gamma }_{abab}(k_1,k_2;k_3,k_4)`$ with $`g_1\mathrm{\Gamma }_{abab}^0(k_1,k_2;k_3,k_4)`$, $`\mathrm{\Gamma }_{bbba}(k_1,k_2;k_3,k_4)`$ with $`g_4\mathrm{\Gamma }_{bbba}^0(k_1,k_2;k_3,k_4)`$, etc. This approximation is fairly good, because in the vicinity of the $`\mathrm{\Gamma }`$ point, where the most important scattering processes occur, the band structure is almost isotropic. The spin degrees of freedom of the running couplings $`g_i`$ ($`i=16`$) is incorporated by decomposing $`g_i`$ into the spin singlet part and the spin triplet part,

$`g_i(\sigma _1,\sigma _2;\sigma _3,\sigma _4)`$ $`=`$ $`{\displaystyle \frac{g_{is}}{2}}(\delta _{\sigma _1\sigma _3}\delta _{\sigma _2\sigma _4}\delta _{\sigma _1\sigma _4}\delta _{\sigma _2\sigma _3})`$ (43)
$`+{\displaystyle \frac{g_{it}}{2}}(\delta _{\sigma _1\sigma _3}\delta _{\sigma _2\sigma _4}+\delta _{\sigma _1\sigma _4}\delta _{\sigma _2\sigma _3}).`$
It is also convenient in the following to decompose $`g_i`$ into the charge part and the spin part,

$`g_i(\sigma _1,\sigma _2;\sigma _3,\sigma _4)`$ $`=`$ $`{\displaystyle \frac{3g_{it}g_{is}}{4}}\delta _{\sigma _1\sigma _4}\delta _{\sigma _2\sigma _3}`$ (45)
$`+{\displaystyle \frac{g_{is}+g_{it}}{4}}𝝈_{\sigma _1\sigma _4}𝝈_{\sigma _2\sigma _3}.`$
Because, at the half-filling, the flat bands are empty and the dispersive band is fully occupied, the particle-particle processes between the flat bands and the particle-hole processes between the flat bands and the dispersive band give the leading singular contributions (see FIG.2(c)). We take into account these contributions in the derivation of the RG equations. It is straightforward to show that in the vicinity of the $`\mathrm{\Gamma }`$ point the following relations hold:

$`{\displaystyle \underset{\mathrm{BCS}}{}}\mathrm{\Gamma }_{aabb}^0\mathrm{\Gamma }_{bbab}^0`$ $``$ $`0,{\displaystyle \underset{\mathrm{ZS}}{}}\mathrm{\Gamma }_{aabb}^0\mathrm{\Gamma }_{baaa}^00,`$ (46)
$`{\displaystyle \underset{\mathrm{ZS}^{}}{}}\mathrm{\Gamma }_{aabb}^0\mathrm{\Gamma }_{baaa}^0`$ $``$ $`0,{\displaystyle \underset{\mathrm{ZS}}{}}\mathrm{\Gamma }_{abab}^0\mathrm{\Gamma }_{aaab}^00,`$ (47)
$`{\displaystyle \underset{\mathrm{ZS}^{}}{}}\mathrm{\Gamma }_{abab}^0\mathrm{\Gamma }_{aaab}^0`$ $``$ $`0.{\displaystyle \underset{\mathrm{ZS}}{}}\mathrm{\Gamma }_{aaab}^0\mathrm{\Gamma }_{bbab}^00,`$ (48)
$`{\displaystyle \underset{\mathrm{ZS}}{}}\mathrm{\Gamma }_{aabb}^0\mathrm{\Gamma }_{bbba}^0`$ $``$ $`0,{\displaystyle \underset{\mathrm{ZS}^{}}{}}\mathrm{\Gamma }_{aabb}^0\mathrm{\Gamma }_{bbba}^00,`$ (49)
$`{\displaystyle \underset{\mathrm{ZS}}{}}\mathrm{\Gamma }_{abbb}^0\mathrm{\Gamma }_{bbab}^0`$ $``$ $`0,{\displaystyle \underset{\mathrm{ZS}^{}}{}}\mathrm{\Gamma }_{abbb}^0\mathrm{\Gamma }_{bbab}^00.`$ (50)
Here $`_{\mathrm{BCS}}`$, $`_{\mathrm{ZS}}`$, and $`_{\mathrm{ZS}^{}}`$ mean the momentum summation in the intermediate state carried out over BCS, ZS, and ZS’ processes, respectively. Using these relations, we find that the beta function of $`g_3`$ is approximately vanishing,

$`{\displaystyle \frac{dg_{3s}}{dl}}{\displaystyle \frac{dg_{3t}}{dl}}0.`$ (51)
and the RG equations for the other running couplings are written,

$`{\displaystyle \frac{dg_{1s}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{4s}^2e^l}{\mathrm{\Lambda }_0}}+{\displaystyle \frac{b(\mathrm{\Lambda }_0e^l)^\eta }{4}}(g_{1s}^2+6g_{1s}g_{1t}3g_{1t}^2),`$ (52)
$`{\displaystyle \frac{dg_{1t}}{dl}}`$ $`=`$ $`{\displaystyle \frac{b(\mathrm{\Lambda }_0e^l)^\eta }{4}}(g_{1s}^22g_{1s}g_{1t}+5g_{1t}^2),`$ (53)
$`{\displaystyle \frac{dg_{2s}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{2s}g_{6s}e^l}{\mathrm{\Lambda }_0}}+b(\mathrm{\Lambda }_0e^l)^\eta [g_{1s}g_{2s}`$ (55)
$`+3(g_{1s}g_{2t}+g_{1t}g_{2s}g_{1t}g_{2t})],`$
$`{\displaystyle \frac{dg_{2t}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{2t}g_{6t}e^l}{\mathrm{\Lambda }_0}},`$ (56)
$`{\displaystyle \frac{dg_{4s}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{4s}g_{6s}}{\mathrm{\Lambda }_0}}e^l+{\displaystyle \frac{b(\mathrm{\Lambda }_0e^l)^\eta }{2}}(g_{1s}g_{4s}+3g_{4s}g_{1t}),`$ (57)
$`{\displaystyle \frac{dg_{4t}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{4t}g_{6t}}{\mathrm{\Lambda }_0}}e^l,`$ (58)
$`{\displaystyle \frac{dg_{5s}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{2s}^2e^l}{\mathrm{\Lambda }_0}},`$ (59)
$`{\displaystyle \frac{dg_{5t}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{2t}^2e^l}{\mathrm{\Lambda }_0}},`$ (60)
$`{\displaystyle \frac{dg_{6s}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{6s}^2}{\mathrm{\Lambda }_0}}e^l,`$ (61)
$`{\displaystyle \frac{dg_{6t}}{dl}}`$ $`=`$ $`{\displaystyle \frac{ag_{6t}^2}{\mathrm{\Lambda }_0}}e^l,`$ (62)
where $`\eta =(d2)/2`$, $`l=\mathrm{ln}(\mathrm{\Lambda }_0/\mathrm{\Lambda })`$, with $`\mathrm{\Lambda }_0`$ the band width, and $`d`$ is the spatial dimension. In the 2D case,

$`a`$ $`=`$ $`{\displaystyle \underset{k}{}}(s_{11}^4(k)s_{11}^2(k)s_{12}^2(k))/2,`$ (63)
$`b`$ $`=`$ $`{\displaystyle \underset{k}{}}\mathrm{Im}[i\mathrm{\Lambda }E_{k2}]^1/20.0622/t,`$ (64)
and in the 3D case,

$`a`$ $`=`$ $`{\displaystyle \underset{k}{}}[(s_{11}^2(k)+s_{12}^2(k))^2`$ (66)
$`(s_{11}(k)s_{21}(k)+s_{12}(k)s_{22}(k))^2]/2,`$
$`b`$ $`=`$ $`{\displaystyle \underset{k}{}}\mathrm{Im}[i\mathrm{\Lambda }E_{k3}]^1/(4\sqrt{\mathrm{\Lambda }})0.0775/t^{3/2}.`$ (67)
In the derivation of these equations for the 3D case, we have used the fact that in the vicinity of the $`\mathrm{\Gamma }`$ point, the two degenerate flat bands do not mix with each other in scattering processes. Thus in this case the two-fold degeneracy just gives an overall factor of $`2`$.

Since the initial values of the running couplings in the triplet channel are zero for our models (3), the RG equations, (56), (58), (60), and (62), give $`g_{2t}=g_{4t}=g_{5t}=g_{6t}=0`$. In the following sections, we study how the RG flows of the other running couplings give rise to non-trivial effects.

## IV 2D Pyrochlore Hubbard Model

### A RG analysis

We first consider the 2D case, whose theoretical treatment is simpler. We solved the RG equations (52)-(62) numerically for a particular set of parameter values, and obtained the RG flow shown in FIG.3. The running couplings $`g_{5s}`$ and $`g_{6s}`$, of which the RG flows are not shown in FIG.3, are irrelevant in the low-energy limit. We found that for any small value of $`U/t`$, $`g_{1t}`$ flows into the strong-coupling regime. This indicates some instability in this channel. Although $`g_{1s}`$ also scales into the strong-coupling regime, it is sub-dominant compared to $`g_{1t}`$. We also show in FIG.3 the RG flows of the couplings $`3g_{1t}g_{1s}`$ and $`g_{1s}+g_{1t}`$, which are related to the charge and spin susceptibilities, respectively. We see that some instability appears in the charge degrees of freedom. To elucidate the nature of this instability more precisely, we explore how this singularity affects the single-particle self-energy. Although the diagonal parts of the self-energy $`\mathrm{\Sigma }_{11}`$, $`\mathrm{\Sigma }_{22}`$ give just a chemical potential shift up to the one loop level, the off-diagonal self-energy $`\mathrm{\Sigma }_{12}`$ changes the electronic state drastically, as will be shown below. Neglecting the diagonal self-energy, which are not important in the following argument, we expand the RG equation for the off-diagonal self-energy (35) up to the first order in $`\mathrm{\Sigma }_{12}^\mathrm{\Lambda }`$:

$`{\displaystyle \frac{d(\mathrm{\Sigma }_{12}^\mathrm{\Lambda }+\mathrm{\Sigma }_{12}^\mathrm{\Lambda })}{dl}}=2b(3g_{1t}g_{1s})(\mathrm{\Sigma }_{12}^\mathrm{\Lambda }+\mathrm{\Sigma }_{12}^\mathrm{\Lambda })`$ (68)
$`{\displaystyle \frac{d(\mathrm{\Sigma }_{12}^\mathrm{\Lambda }\mathrm{\Sigma }_{12}^\mathrm{\Lambda })}{dl}}=2b(g_{1s}+g_{1t})(\mathrm{\Sigma }_{12}^\mathrm{\Lambda }\mathrm{\Sigma }_{12}^\mathrm{\Lambda })`$ (69)
$`{\displaystyle \frac{d\mathrm{\Sigma }_{12}^\mathrm{\Lambda }}{dl}}=2b(g_{1s}+g_{1t})\mathrm{\Sigma }_{12}^\mathrm{\Lambda }.`$ (70)
Because the strongest divergence of the 4-point vertex appears in $`3g_{1t}g_{1s}`$ (see FIG.3), the off-diagonal self-energy $`_\sigma \mathrm{\Sigma }_{12\sigma \sigma }`$ becomes non-zero at some critical $`\mathrm{\Lambda }=\mathrm{\Lambda }_c`$. This is easily seen by solving (68), which gives

$`{\displaystyle \underset{\sigma }{}}\mathrm{\Sigma }_{12\sigma \sigma }^\mathrm{\Lambda }={\displaystyle \underset{\sigma }{}}\mathrm{\Sigma }_{12\sigma \sigma }^{\mathrm{\Lambda }_0}\mathrm{exp}[2b{\displaystyle _0^l}𝑑l^{}(3g_{1t}g_{1s})].`$ (71)
Although $`\mathrm{\Sigma }_{12\sigma \sigma }^{\mathrm{\Lambda }_0}`$ is vanishing in the vicinity of the $`\mathrm{\Gamma }`$ point, because of the momentum dependence of $`s_{\mu \nu }(k)`$, $`_\sigma \mathrm{\Sigma }_{12\sigma \sigma }^{\mathrm{\Lambda }_c}`$ becomes non-zero for $`\mathrm{\Lambda }=\mathrm{\Lambda }_c`$ at which value $`3g_{1t}g_{1s}`$ is divergent. The non-zero off-diagonal self-energy hybridizes the band 1 and the band 2 at the $`\mathrm{\Gamma }`$ point, and drives the system into the insulating state with both spin and charge gaps. Thus the singularity of the RG flow signifies the (semi-)metal-to-insulator transition.

### B Mean Field Analysis

The above RG analysis implies the existence of a mean field solution for which the order parameter is given by,

$`\mathrm{\Delta }_k{\displaystyle \underset{\sigma }{}}\mathrm{\Sigma }_{12\sigma \sigma }(k){\displaystyle \underset{\sigma =}{}}a_{k1\sigma }^{}a_{k2\sigma }.`$ (72)
This state is characterized by electron-hole pairing with parallel spins, which leads to the formation of both spin and charge gaps preserving the spin rotational symmetry. $`\mathrm{\Delta }_k`$ is determined by the self-consistent mean field equation, which is obtained as follows. According to the numerical analysis of the RG equations (52)-(61), $`g_{4s}`$ is mainly renormalized by the first term of the right-hand side of (57). Then, the renormalized coupling $`g_{4s}`$ is approximately given by RPA-like expressions. As a result, the self-consistent gap equation for $`\mathrm{\Delta }_k`$ is expressed diagrammatically as shown in FIG.4. The fist term of the right-hand side of the gap equation gives less singular contributions than the second term. Thus, the linearized gap equation, which determines the transition temperature, is,

$`\mathrm{\Delta }_k`$ $`=`$ $`{\displaystyle \underset{q,k^{}}{}}\mathrm{\Pi }(k,qk)G_{11}(qk)G_{22}(qk)`$ (73)
$`\times `$ $`\mathrm{\Pi }(k^{},qk)G_{11}(k^{})G_{22}(k^{})\mathrm{\Delta }_k^{},`$ (74)
where $`G_{\mu \mu }(k)=1/(\epsilon _nE_{k\mu })`$, $`k=(\mathrm{i}\epsilon ,𝒌)`$, and,

$`\mathrm{\Pi }(k,k^{})`$ $`=`$ $`{\displaystyle \underset{\nu =\pm }{}}{\displaystyle \frac{\nu Ut^\nu (𝒌,𝒌^{\mathbf{}}\text{)}}{1c_\nu D(k+k^{})}},`$ (75)
$`t^\pm (𝒌,𝒌^{\mathbf{}})`$ $`=`$ $`(s_{11}(𝒌)s_{12}(𝒌^{\mathbf{}})\pm s_{12}(𝒌)s_{11}(𝒌^{\mathbf{}}))^2/2,`$ (76)
$`D(q)`$ $`=`$ $`TU{\displaystyle \underset{n,k}{}}G_{11}(k)G_{11}(qk),`$ (77)
with $`c_+=2a`$, and $`c_{}=_ks_{11}^2`$. Here we have ignored the diagonal self-energy. Equation (74) implies that the gap function can be written

$`\mathrm{\Delta }_k=s_{11}(k)s_{12}(k)\mathrm{\Delta }_0={\displaystyle \frac{\mathrm{\Delta }_0(\mathrm{cos}k_x\mathrm{cos}k_y)}{2(1\mathrm{cos}k_x\mathrm{cos}k_y)}},`$ (78)
where $`\mathrm{\Delta }_0`$ is a constant. From (74), we have the equation that determines the transition temperature,

$`1={\displaystyle \frac{U^2}{16t}}[\mathrm{ln}\left({\displaystyle \frac{8t}{U}}\right)b_0]\mathrm{ln}\left({\displaystyle \frac{8t}{T_c}}\right),`$ (79)
where $`b_0=0.322`$. (79) implies that for $`U<U_c0.725\times 8t`$, a state with non-zero $`\mathrm{\Delta }_0`$ is realized. Note that the gap function (78) has a line node structure similar to $`d_{x^2y^2}`$ symmetry. However, this line node vanishes, when we take into account the coupling with lattice, as will be discussed in Sec. IV.D.

Generally, in 2D systems, thermal fluctuations may suppress the transition temperature down to zero. The above mean field solution is also affected seriously by thermal fluctuations, because U(1) Goldstone mode related with the phase of $`a_{k1\sigma }^{}a_{k2\sigma }`$ does not survive at finite temperatures. To see this, we have applied the Ginzburg-Landau analysis to this mean field solution and found that, in the 2D case, the transition temperature vanishes in accordance with the Mermin-Wagner-Coleman theorem. Nevertheless, the above analysis demonstrates that in the ground state at zero temperature, the gap $`\mathrm{\Delta }_k`$ is non-zero, and the system is in an insulating state.

### C Properties of the Insulating state

#### 1 Spin Gap State with Spin Rotational Symmetry

We now further investigate the properties of the insulating phase using the mean field solution. The single-particle Green’s functions in this state are given by,

$`G_{11}^{\mathrm{MF}}(k,\epsilon _n)={\displaystyle \frac{a^{(+)}}{\mathrm{i}\epsilon +\mu E_k^{(+)}}}+{\displaystyle \frac{a^{()}}{\mathrm{i}\epsilon +\mu E_k^{()}}},`$ (80)
$`G_{22}^{\mathrm{MF}}(k,\epsilon _n)={\displaystyle \frac{a^{()}}{\mathrm{i}\epsilon +\mu E_k^{(+)}}}+{\displaystyle \frac{a^{(+)}}{\mathrm{i}\epsilon +\mu E_k^{()}}},`$ (81)
where

$`E_k^{(\pm )}`$ $`=`$ $`(E_{k1}+E_{k2}\pm \sqrt{(E_{k1}E_{k2})^2+4\mathrm{\Delta }_k^2})/2,`$ (82)
$`a^{(\pm )}`$ $`=`$ $`\pm {\displaystyle \frac{E^{(\pm )}E_{k1}}{E_k^{(+)}E_k^{()}}}.`$ (83)
In the insulating phase, because the order parameter does not break the spin rotational symmetry, there is no long-range magnetic order. However, a spin gap exists. The spin gap behavior is observed in the temperature dependence of the spin-lattice relaxation rate $`1/T_1`$ probed by NMR measurements. It is obtained from the above mean field solution,

$`{\displaystyle \frac{1}{T_1T}}{\displaystyle 𝑑E\frac{[N_i(E)]^2}{2T\mathrm{cosh}^2\frac{E}{2T}}},`$ (84)
$`N_i(E)={\displaystyle \frac{\sqrt{E^2\mathrm{\Delta }_k^2}}{E^2+\mathrm{\Delta }_k^2}}_{k0}E^{\frac{3}{2}}.`$ (85)
Here, $`\mathrm{}_{k0}`$ is the angular average near $`k=0`$. Because of the nodes of $`\mathrm{\Delta }_k`$, we have, $`1/(T_1T)T^3`$. However, as will be discussed in the next section, the coupling with lattice degrees of freedom changes this power law behavior to an exponential decay, $`1/(T_1T)\mathrm{exp}(\mathrm{\Delta }/T)`$.

#### 2 Charge Ordering

Another important property of the insulating phase manifests in the charge degrees of freedom. The formation of the gap $`\mathrm{\Delta }_k`$ brings about a difference between the charge densities at the sites 1 and 2 in a unit cell given by

$`\rho _1\rho _2`$ $`=`$ $`4{\displaystyle \underset{k}{}}{\displaystyle \frac{s_{11}(k)s_{12}(k)\mathrm{\Delta }_k}{\sqrt{(E_{k2}E_{k1})^2+4\mathrm{\Delta }_k^2}}}\mathrm{\Theta }(\mu E_k^{()})`$ (87)
$`\mathrm{\Delta }_0/t.`$
Thus charge ordering (CO) with a charge density displacement proportional to the gap characterizes this insulating state. The CO pattern is shown in FIG.5. This noteworthy result can be understood as follows. In our system, three electrons occupying nearest neighbor sites cost energy loss caused by magnetic frustration. Conversely, magnetic frustration induces an effective finite-range repulsion between electrons at nearest neighbor sites. If this finite-range repulsion is sufficiently strong to overcomes the on-site Coulomb interaction $`U`$, the CO state will be stabilized. This is possible if $`U`$ is not so large. As $`U`$ increases, a transition to a conventional Mott insulator with no charge ordering should occur. This transition cannot be described within our weak-coupling analysis.

The CO pattern shown in FIG.5 is regarded as an assembly of one-dimensional chains in the $`[1,1]`$ and $`[1,1]`$ directions. This observation implies that CO reduces the spatial dimension effectively to relax geometrical frustration.

### D Coupling with Lattice Distortion

The presence of CO found in the previous section implies that the coupling between the charge fluctuation and lattice degrees of freedom may give rise to the distortion of the lattice structure. Since the band structure possesses the double degeneracy at the $`\mathrm{\Gamma }`$ point even for $`U=0`$ in the half-filling case, the Jahn-Tellar distortion may occur to lift the degeneracy. However, in our system the lift of the double degeneracy corresponds to the situation that the charge density on the site 1 is different from that on the site 2. It is highly non-trivial whether the inhomogeneous charge distribution is realized even in the presence of the on-site repulsion $`U`$, which, in general, should suppress the charge fluctuation. The results obtained in the previous sections remarkably show that the interplay between the one-site repulsion and geometrical frustration stabilizes the charge ordering in the ground state, to which the Jahn-Tellar lattice distortion may adjust. In this section, we discuss the distortion of the lattice structure compatible with the CO state.

Since the band degeneracy appears only at the $`\mathrm{\Gamma }`$ point, it is sufficient to consider the point group of the tetragonal crystal system $`\mathrm{D}_{4\mathrm{h}}`$. The doubly degenerated levels at the $`\mathrm{\Gamma }`$ point belong to $`\mathrm{E}_\mathrm{u}`$ representation. There are three normal modes which are relevant to the Jahn-Tellar distortion: $`[\mathrm{E}_\mathrm{u}^2]=\mathrm{A}_1+\mathrm{B}_{1\mathrm{g}}+\mathrm{B}_{2\mathrm{g}}`$. The normal coordinates of these modes are, respectively, given by,

$`Q(\mathrm{A}_{1\mathrm{g}})`$ $`=`$ $`u_{1x}u_{1y}+u_{2x}u_{2y}`$ (89)
$`+u_{3x}+u_{3y}u_{4x}+u_{4y},`$
$`Q(\mathrm{B}_{1\mathrm{g}})`$ $`=`$ $`u_{1x}+u_{1y}+u_{2x}u_{2y}`$ (91)
$`u_{3x}u_{3y}u_{4x}+u_{4y},`$
$`Q(\mathrm{B}_{2\mathrm{g}})`$ $`=`$ $`u_{1x}+u_{1y}+u_{2x}+u_{2y}`$ (93)
$`+u_{3x}u_{3y}u_{4x}u_{4y},`$
where $`u_{i\alpha }`$ ($`i=1,2,3,4`$ and $`\alpha =x,y,z`$) is the displacement of the $`i`$-site in the $`\alpha `$-direction. The lattice distortions corresponding to these modes are schematically shown in FIG.6. The lattice distortions change the kinetic term of the Hamiltonian $`H_{\mathrm{kin}}H_{\mathrm{kin}}+\mathrm{\Delta }H_{\mathrm{kin}}`$ with,

$`\mathrm{\Delta }H_{\mathrm{kin}}`$ $`=`$ $`a_{\mathrm{A}_{1\mathrm{g}}}{\displaystyle \underset{i,j}{}}(c_{1i}^{}c_{1j}+c_{2i}^{}c_{2j}`$ (98)
$`+c_{1i}^{}c_{2j}+c_{2i}^{}c_{1j})Q(\mathrm{A}_{1\mathrm{g}})`$
$`a_{\mathrm{B}_{1\mathrm{g}}}{\displaystyle \underset{i,j}{}}(c_{1i}^{}c_{1j}c_{2i}^{}c_j)Q(\mathrm{B}_{1\mathrm{g}})`$
$`a_{\mathrm{B}_{2\mathrm{g}}}{\displaystyle \underset{i}{}}(c_{1i}^{}c_{2i+a_x}c_{1i}^{}c_{2i+a_y}`$
$`+c_{2i}^{}c_{1i+a_x}c_{2i}^{}c_{1i+a_y}+h.c.)Q(\mathrm{B}_{2\mathrm{g}}).`$
Here we omit the spin index. The $`\mathrm{A}_{1\mathrm{g}}`$ and $`\mathrm{B}_{2\mathrm{g}}`$ modes do not lift the degeneracy at the $`\mathrm{\Gamma }`$ point. Obviously, the $`\mathrm{B}_{1\mathrm{g}}`$ mode is the only lattice distortion that is consistent with the CO pattern shown in FIG.5. After this lattice distortion occurs, the single-particle excitation gap completely opens at the $`\mathrm{\Gamma }`$ point without line nodes, leading the exponential decay of the spin lattice relaxation rate, as announced in the previous section.

## V 3D Pyrochlore Hubbard Model

### A RG Analysis

The above analysis can be straightforwardly generalized to the case of a 3D pyrochlore lattice. We obtain the RG flow numerically from (52)-(62) for $`d=3`$. Here, in contrast to the 2D case, for sufficiently small $`U`$ all couplings are irrelevant, and thus the semi-metal state is stable. However, for values of $`U`$ larger than a certain critical value but still smaller than the band width, RG flow similar to that in the 2D case is obtained, as shown in FIG.7. The coupling $`3g_{1t}g_{1s}`$, which is related to the charge degrees of freedom, scales into the strong-coupling regime. This RG flow implies that, as in the 2D case, a particle-hole pairing between the flat bands and the dispersive band is realized below a critical temperature, leading spontaneous gap formation both in the charge and spin degrees of freedom. Note that the spin gap formation does not signify the breaking of the spin rotational symmetry, since the vertex in the spin degrees of freedom $`g_{1s}+g_{1t}`$ is still finite at the critical value of $`\mathrm{ln}(\mathrm{\Lambda }_0/\mathrm{\Lambda })`$.

### B Mean Field Analysis

Although the value of $`U`$ used above is relatively large, we expect that the one-loop RG calculation still gives qualitatively correct results, as long as $`U`$ is smaller than the band width. To examine the validity of the one-loop calculation, we explore the self-consistent mean field solution. The order parameters for the particle-hole pairing state suggested from the above RG flows is,

$`\mathrm{\Delta }_k^{(13)}`$ $`=`$ $`{\displaystyle \underset{\sigma }{}}a_{k1\sigma }^{}a_{k3\sigma },`$ (99)
$`\mathrm{\Delta }_k^{(23)}`$ $`=`$ $`{\displaystyle \underset{\sigma }{}}a_{k2\sigma }^{}a_{k3\sigma }.`$ (100)
The self-consistent gap equations for the 3D case are also given by the diagram shown in FIG.4, from which we find that the gap functions are given by,

$`\mathrm{\Delta }_k^{(13)}`$ $`=`$ $`{\displaystyle \underset{\nu =1}{\overset{4}{}}}s_{\nu 1}(k)s_{\nu 3}(k)\mathrm{\Delta }_\nu ^{(13)}`$ (101)
$`=`$ $`{\displaystyle \underset{\nu =1}{\overset{2}{}}}s_{\nu 1}(k)s_{\nu 3}(k)(\mathrm{\Delta }_\nu ^{(13)}\mathrm{\Delta }_3^{(13)}),`$ (102)
$`\mathrm{\Delta }_k^{(23)}`$ $`=`$ $`{\displaystyle \underset{\nu =1}{\overset{4}{}}}s_{\nu 2}(k)s_{\nu 3}(k)\mathrm{\Delta }_\nu ^{(23)}`$ (103)
$`=`$ $`{\displaystyle \underset{\nu =1}{\overset{3}{}}}s_{\nu 2}(k)s_{\nu 3}(k)(\mathrm{\Delta }_\nu ^{(23)}\mathrm{\Delta }_4^{(23)}).`$ (104)
Here we used the orthogonal relations, $`_{\nu =1}^4s_{\nu 1}s_{\nu 3}=0`$, $`_{\nu =1}^4s_{\nu 2}s_{\nu 3}=0`$, and $`s_{41}=0`$. Using the symmetry properties of $`s_{\mu \nu }(k)`$ in momentum space, we can impose some restrictions on the structure of the gap functions without solving the gap equations. Under the transformation, $`xy`$, $`yx`$, $`zz`$, the coefficients of $`\mathrm{\Delta }_k^{(13)}`$ are transformed as,

$`s_{11}s_{13}s_{21}s_{23},`$ (105)
$`s_{21}s_{23}s_{11}s_{13},`$ (106)
$`s_{31}s_{33}s_{31}s_{33}.`$ (107)
Because of the symmetry of a tetrahedron $`\mathrm{T}_\mathrm{d}`$, the gap function should be unchanged up to the sign by this transformation. Then, we have,

$`\mathrm{\Delta }_1^{(13)}=\mathrm{\Delta }_2^{(13)},\text{or}`$ (108)
$`\mathrm{\Delta }_1^{(13)}+\mathrm{\Delta }_2^{(13)}=2\mathrm{\Delta }_3^{(13)}.`$ (109)
In a similar manner, using the transformation, $`xx`$, $`yz`$, $`zy`$, we obtain,

$`\mathrm{\Delta }_1^{(13)}=\mathrm{\Delta }_3^{(13)},\text{or}`$ (110)
$`\mathrm{\Delta }_1^{(13)}+\mathrm{\Delta }_3^{(13)}=2\mathrm{\Delta }_2^{(13)}.`$ (111)
Combining (109) and (111), we end up with $`\mathrm{\Delta }_1^{(13)}=\mathrm{\Delta }_2^{(13)}=\mathrm{\Delta }_3^{(13)}`$, and thus,

$$\mathrm{\Delta }_k^{(13)}=0.$$
(112)
Applying a similar argument to $`\mathrm{\Delta }_k^{(23)}`$, we find $`\mathrm{\Delta }_1^{(23)}=\mathrm{\Delta }_2^{(23)}=\mathrm{\Delta }_3^{(23)}`$, and,

$$\mathrm{\Delta }_k^{(23)}=s_{42}(k)s_{43}(k)(\mathrm{\Delta }_4^{(23)}\mathrm{\Delta }_1^{(23)}).$$
(113)
The quantity $`\mathrm{\Delta }_4^{(23)}\mathrm{\Delta }_1^{(23)}`$ is determined from the gap equation. According to the RG analysis, the transition occurs only for sufficiently large $`U`$. Therefore, to determine the transition temperature and the gap function correctly, we need to take into account the self-energy corrections i.e., pair breaking effect. This calculation is rather involved, and we have not yet carried it out. However, we see from the RG flow that at the critical temperature $`T_c\mathrm{\Lambda }_0e^{l_c}=8t\times 0.0042`$, a transition from a semi-metal to an insulator occurs. In the resulting insulating state, the three-fold degeneracy at the $`\mathrm{\Gamma }`$ point in the semi-metal state is lifted completely, and a spin gap as well as a charge gap exists. The gap function $`\mathrm{\Delta }_k^{(23)}`$ has both line and point nodes determined by $`s_{42}(k)s_{43}(k)=0`$. However, these nodes are eliminated by the coupling with lattice degrees of freedom, as will be shown in Sec.V.D.

The particle-hole pairing state characterized by the order parameters (99) and (100) is analogous to the excitonic insulator. However, this analogy is not complete. In contrast to the excitonic insulator which is realized in particle-hole symmetric bands, the pairing state found above is stabilized by strong interaction between flat bands and dispersive bands in the absence of particle-hole symmetry. Thus, we believe that this is a novel mechanism for the particle-hole pairing specific to pyrochlore systems.

### C Properties of the Insulating State

#### 1 Spin Gap State with Spin Rotational Symmetry

It is straightforward to compute magnetic properties of the gapped state using the mean field solution obtained in the previous section. In the insulating phase with the single-particle excitation gap $`\mathrm{\Delta }_k^{(23)}`$, the spin-lattice relaxation rate $`1/T_1`$ is also given by (85). Since the gap function has nodes, $`1/(T_1T)`$ decreases in a power law as temperature is lowered: $`1/(T_1T)T^3`$. However, as will be discussed in Sec. V.D, in the presence of the coupling with lattice degrees of freedom, the nodes of the gap function disappear. In this case, the spin-lattice relaxation rate shows a exponential behavior, $`1/(T_1T)\mathrm{exp}(\mathrm{\Delta }/T)`$.

The spin gap behavior appears in the spin-spin correlation function $`\mathrm{Im}\chi _s(q,\omega )`$ for all $`q`$. The momentum dependence of $`\mathrm{Im}\chi _s(q,\omega )`$ is quite small, indicating that geometrical frustration suppresses any tendency toward a conventional magnetic order. Such small $`q`$-dependence of $`\mathrm{Im}\chi _s(q,\omega )`$ was also found in the semi-metal state above $`T_c`$.

#### 2 Charge Ordering

Here, we examine the possibility of a CO state in the 3D system. There are four sites in a unit cell. The appearance of a gap causes a charge density displacement on each site given by,

$`\delta \rho _\nu =2{\displaystyle \underset{k}{}}s_{\nu 2}(k)s_{\nu 3}(k)\mathrm{\Delta }_k^{(23)},`$ (114)
for $`\nu =1,2,3`$, and,

$`\delta \rho _4={\displaystyle \underset{\nu =1}{\overset{3}{}}}\delta \rho _\nu .`$ (115)
Using the symmetry properties of $`s_{\mu \nu }(k)`$, we obtain,

$`\delta \rho _1`$ $`=`$ $`\delta \rho _2=\delta \rho _30,`$ (116)
$`\delta \rho _4`$ $`=`$ $`3\delta \rho _1.`$ (117)
It is thus found that CO with the pattern displayed in FIG.8 occurs in the insulating phase. Interestingly, a similar CO pattern is observed in the spinel system $`\mathrm{AlV}_2\mathrm{O}_4`$ which possesses a V-site corner-sharing tetrahedron network. Within the above analysis, the sign of $`\delta \rho _4`$, which depends on the phase of the order parameter $`\mathrm{\Delta }_4^{(23)}\mathrm{\Delta }_1^{(23)}`$, is not determined. Thus, the states of $`\delta \rho _4>0`$ and $`\delta \rho _4<0`$ are degenerated. As will be discussed in the next section, this degeneracy is lifted by the coupling with lattice degrees of freedom.

Note that the CO pattern shown in FIG.8 is regarded as an alternate stack of 2D kagome lattices and triangular lattices in the $`[1,1,1]`$ direction. As in the 2D case, CO brings about the effective reduction of spatial dimension to relax geometrical frustration.

### D Coupling with Lattice Distortion

As in the 2D case, CO found in the previous section may bring about lattice distortion. Here, we discuss this possibility. Since, at the half-filling, all important processes occur in the vicinity of the $`\mathrm{\Gamma }`$ point, it is sufficient to consider the point group of the tetrahedron $`\mathrm{T}_\mathrm{d}`$. The representation of $`\mathrm{T}_\mathrm{d}`$ is reduced to $`\mathrm{A}_1+\mathrm{T}_2`$. The triply degenerated levels at the $`\mathrm{\Gamma }`$ point $`E_{k1}=E_{k2}=E_{k3}`$ ($`k=0`$) belong to $`\mathrm{T}_2`$. Thus, the normal modes that may lift the degeneracy are obtained from the symmetric product representation, $`[\mathrm{T}_{2}^{}{}_{}{}^{2}]=\mathrm{A}_1+\mathrm{E}+\mathrm{T}_2`$. The normal coordinates corresponding to these three modes are,

$`Q(\mathrm{A}_1)`$ $`=`$ $`(u_{1x}u_{2x}+u_{3x}u_{4x}`$ (120)
$`+u_{1y}u_{2y}u_{3y}+u_{4y}`$
$`+u_{1z}+u_{2z}u_{3z}u_{4z})/\sqrt{3},`$
$`Q^{(1)}(\mathrm{E})`$ $`=`$ $`(u_{1x}u_{2x}+u_{3x}u_{4x}`$ (123)
$`+u_{1y}u_{2y}u_{3y}+u_{4y}`$
$`2u_{1z}2u_{2z}+2u_{3z}+2u_{4z})/\sqrt{6},`$
$`Q^{(2)}(\mathrm{E})`$ $`=`$ $`(u_{1x}u_{2x}+u_{3x}u_{4x}`$ (125)
$`u_{1y}+u_{2x}+u_{3x}u_{4x})/\sqrt{2},`$
$`Q^{(1)}(\mathrm{T}_2)`$ $`=`$ $`u_{1x}+u_{2x}u_{3x}u_{4x},`$ (126)
$`Q^{(2)}(\mathrm{T}_2)`$ $`=`$ $`u_{1y}u_{2y}+u_{3y}u_{4y},`$ (127)
$`Q^{(3)}(\mathrm{T}_2)`$ $`=`$ $`u_{1z}u_{2z}u_{3z}+u_{4z}.`$ (128)
They are schematically shown in FIG.9(a), (b), and (c). The breezing mode $`\mathrm{A}_1`$ does not lift the degeneracy at the $`\mathrm{\Gamma }`$ point. The $`\mathrm{E}`$ and $`\mathrm{T}_2`$ modes split the triply degenerated levels into three different levels or one separated level and doubly degenerated levels. The modification of the kinetic energy due to these modes are,

$`\mathrm{\Delta }H_{\mathrm{kin}}`$ $`=`$ $`b_\mathrm{E}{\displaystyle \underset{i,j}{}}[{\displaystyle \frac{Q^{(1)}(\mathrm{E})}{2\sqrt{3}}}(2c_{i1}^{}c_{j2}+2c_{i3}^{}c_{j4}c_{i1}^{}c_{j3}`$ (129)
$``$ $`c_{i2}^{}c_{j3}c_{i2}^{}c_{j4}c_{i1}^{}c_{j4}+h.c.)`$ (130)
$`+`$ $`{\displaystyle \frac{Q^{(2)}(\mathrm{E})}{2}}(c_{i1}^{}c_{j4}+c_{i2}^{}c_{j3}c_{i1}^{}c_{j3}c_{i2}^{}c_{j4}+h.c.)]`$ (131)
$`+`$ $`b_{\mathrm{T}_2}{\displaystyle \underset{i,j}{}}[{\displaystyle \frac{Q^{(1)}(\mathrm{T}_2)}{\sqrt{2}}}(c_{i1}^{}c_{j4}c_{i2}^{}c_{j3}+h.c.)`$ (132)
$`+`$ $`{\displaystyle \frac{Q^{(2)}(\mathrm{T}_2)}{\sqrt{2}}}(c_{i1}^{}c_{j2}c_{i3}^{}c_{j4}+h.c.)`$ (133)
$`+`$ $`{\displaystyle \frac{Q^{(3)}(\mathrm{T}_2)}{\sqrt{2}}}(c_{i1}^{}c_{j3}c_{i2}^{}c_{j4}+h.c.)].`$ (134)
Since the stretch of bonds may reduce the hopping integral, it is plausible to assume $`b_\mathrm{E}>0`$ and $`b_{\mathrm{T}_2}>0`$. The lattice distortion that is consistent with the CO pattern shown in FIG.8 is obtained by putting $`Q^{(1)}(\mathrm{T}_2)=Q^{(2)}(\mathrm{T}_2)=Q^{(3)}(\mathrm{T}_2)0`$, and $`Q^{(1)}(\mathrm{E})=Q^{(2)}(\mathrm{E})=0`$. This mode is shown in FIG.10. Here we have dropped the rotational degrees of freedom around $`(1,1,1)`$-axis. For $`Q^{(1)}(\mathrm{T}_2)>0`$, the triply degenerated levels at the $`\mathrm{\Gamma }`$ point split into one lower level and upper doubly degenerated levels. Thus, at the half-filling, this lattice distortion generates a full gap without a node in the single-particle excitation. Note that the full gap opens not only at the $`\mathrm{\Gamma }`$ point but also over the entire Brillouin zone, as easily verified by diagonalizing the kinetic term with this lattice distortion. On the other hand, for $`Q^{(1)}(\mathrm{T}_2)<0`$, the lower levels are doubly degenerated, and the system is still in the semi-metallic state unless we do not take into account the correlation-driven CO transition obtained in the previous sections. Thus it is expected that the case of $`Q^{(1)}(\mathrm{T}_2)>0`$, in which both the lattice distortion and electron correlation stabilize the gapped state, is energetically favorable. Under the trigonal distortion with $`Q^{(1)}(\mathrm{T}_2)>0`$ shown in FIG.10, the charge density on the site 4 in the tetrahedron is larger than those on the other three sites. This is easily seen by calculating straightforwardly the charge density on each site in a single tetrahedron with the trigonal distortion. Then, the sigh of $`\delta \rho _4`$, which is not determined in the absence of the lattice-coupling as mentioned in the previous sections, is chosen as $`\delta \rho _4>0`$ by the lattice distortion.

The lattice distortion discussed here and the CO state shown in FIG.8 are similar to the experimental observation for $`\mathrm{AlV}_2\mathrm{O}_4`$, apart from the doubling of the unit cell in the $`[1,1,1]`$ direction found in $`\mathrm{AlV}_2\mathrm{O}_4`$. Since, in $`\mathrm{AlV}_2\mathrm{O}_4`$, the $`t_{2g}`$ orbital of V sites plays a central role, our simple model is not directly applicable to this system. However, according to the recent LDA calculation, the band structure near the Fermi surface possesses $`s`$-like character because the $`s`$ orbital of Al site partially hybridizes with the $`a_{1g}`$ orbital split from the $`t_{2g}`$ orbital by a trigonal crystal field. Thus, CO observed in $`\mathrm{AlV}_2\mathrm{O}_4`$ may be microscopically explained by the mechanism described here. It should be emphasized that in our scenario, the interplay between electron correlation and geometrical frustration is the most important ingredient for the realization of the CO state and the lattice distortion is merely a secondary effect.

### E Application to MIT in $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$

We now apply the results obtained above to the description of the MIT observed in $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$. As mentioned in the introduction, according to Ishii and Oguchi, the electronic structure of this system consists of the $`s`$-orbital of Tl sites, as well as the $`t_{2g}`$-orbitals of Ru sites. The band structure formed by the former is well approximated by our model. The band calculation gives the band width of this system $`8t2`$eV. Experimental data on the size of $`U`$ do not exists. However, typically, the value of $`U`$ for transition metal oxides is $`2`$eV. This gives us reason to believe that the analysis presented in this paper, which suggests that the MIT occurs for large $`U8t`$, can be applied to the description of the $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$ system. The transition temperature estimated from the RG analysis is $`T_c98`$K, which is almost comparable with the experimental values $`100120`$K. A recent NMR measurement of Tl nuclei has revealed the presence of a spin gap in the insulating state, which is consistent with our results. The possible existence of a CO state and large enhancement of charge fluctuations above $`T_c`$ predicted in our theory have not yet been investigated experimentally. The experimental determination of whether a CO state exists for $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$ is a crucial test of this theory. When there exists coupling to a lattice, CO should accompany lattice distortion. As discussed in Sec.V.C, the CO pattern found in this study suggests that the cubic lattice symmetry is broken down to trigonal symmetry. Actually, it has been found experimentally that, in $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$, the lattice structure changes discontinuously at the MIT point. This observation seems to suggest the presence of large charge fluctuations in this system.

## VI Summary

We have studied the MIT caused by the interplay between geometrical frustration and electron correlation. We have found, using the RG method and mean field analysis, that, the 2D and 3D pyrochlore Hubbard models at the half-filling show the transition from semi-metal to spin-gapped insulator. The transition occurs at a finite critical temperature $`T_c`$ in the 3D case, and at $`T=0`$ in the 2D case. In the insulating state, CO occurs concomitantly so as to relax geometrical frustration. The results obtained here are successfully applied to the description of the MIT observed in the pyrochlore oxide $`\mathrm{Tl}_2\mathrm{Ru}_2\mathrm{O}_7`$, though it is a future issue to examine experimentally the presence of the CO state in this system, as predicted from our theory. The CO pattern found in this paper is also very similar to that observed in $`\mathrm{AlV}_2\mathrm{O}_4`$. The mechanism for CO in this system may be explained by the scenario described in this paper, because the electronic structure of $`\mathrm{AlV}_2\mathrm{O}_4`$ possesses partially flat bands, which is a crucial ingredient for CO induced by geometrical frustration. It is a future issue to explore this possibility taking into account the $`t_{2g}`$ orbitals of V sites.

The insulating state found in our systems is characterized by particle-hole pairing. In this sense, it is analogous to the excitonic insulator. However, there are some important differences between them. In contrast to the excitonic insulator, the spin gapped insulator in the pyrochlore Hubbard models is stabilized by the presence of flat bands originated from geometrical frustration. Interestingly, Singh et al. pointed out a possibility of the excitonic insulator realized in the pyrochlore oxides $`\mathrm{Cd}_2\mathrm{Os}_2\mathrm{O}_7`$. Since its electronic structure near the Fermi energy consists of the $`t_{2g}`$ manifolds, our model is not simply applicable to this system. It is an intriguing issue to extend our analysis to more realistic models with this electronic structure.

###### Acknowledgements.

The author is grateful to K. Yamada and H. Harima for invalueable discussions. This work was supported by a Grant-in-Aid from the Ministry of Education, Science, and Culture, Japan.


format: text

text:
# Quasiparticle Description of the QCD Plasma, Comparison with Lattice Results at Finite 𝑇 and 𝜇

## 1 Introduction

QCD at high temperatures ($`T`$) and/or quark chemical potentials ($`\mu `$) plays an important role in particle physics, since it describes relevant features of nature in extreme conditions. According to the standard picture of QCD, at high $`T`$ and/or $`\mu `$ there is a change from a state dominated by hadrons to a state dominated by partons (quarks and gluons). This transition happened in the early Universe (at essentially vanishing net baryon density ) and probably happens in heavy ion collisions (at moderate but non-vanishing density) and in neutron stars (at large density, for which a rich phase structure is conjectured ). There has been several studies in order to determine the thermodynamic properties of the QCD plasma. The weak coupling expansion of thermodynamic quantities shows a poor convergence near the transition temperature . Better convergence is expected from different improved techniques, e.g. screened perturbation theory , or a systematic rearrangement of the perturbative expansion , or using an effective field theory in 3D . Note that noticeable deviations ($`10\%`$) from the ideal gas limit is expected upto temperatures as high as 1000 times the critical temperature ($`T_c`$). The lattice approach is applicable to investigate the plasma upto a several times $`T_c`$ and at zero chemical potential . The phenomenology of these lattice results has been widely analyzed in the literature. Successful quasiparticle descriptions  have been introduced to reproduce the properties of the QCD plasma. One can extrapolate these $`\mu =0`$ results to non-zero baryon densities by using the thermodynamical consistency of the model. Unfortunately, until recently it was not possible to compare the $`\mu 0`$ predictions of the quasiparticle model with direct lattice calculations. The lack of $`\mu 0`$ lattice results was a consequence of the sign problem. The fermionic determinant in the path integral becomes complex for non-vanishing $`\mu `$-s. This fact spoils any Monte-Carlo based technique used in numerical simulations.

Many suggestions were studied in detail to solve the sign problem and to give physical answers on the lattice at non-vanishing chemical potentials. Unfortunately, until recently none of them were successful. Recent interest in this field was initiated by the overlap improving multi-parameter reweighting method . The phase diagram and the critical point were determined in the $`2+1`$ flavor QCD on $`N_t=4`$ lattices with staggered quarks . Several groups confirmed the results of Refs.  on the phase diagram . Furthermore, it became possible to determine the equation of state (EoS) at finite chemical potentials , too (for a recent review on lattice QCD at non-vanishing chemical potentials see Ref. ). Thus, it would be of interest to see how these new lattice results can be described with the quasiparticle approach. This is the primary goal of the present paper.

The paper is organized as follows. In Section 2 we briefly summarize the quasiparticle approach at $`\mu =0`$ and show how to extend it to non-vanishing chemical potentials. Section 3 compares our most recent lattice results with the prediction of the quasiparticle model. In Section 4 we summarize.

## 2 Quasiparticle model

In order to be self-contained we start with a brief review of the quasiparticle model 111When writing up this paper a different phenomenological approach was compared with lattice results at non-vanishing $`\mu `$ in Ref. . The quark-gluon plasma liquid model was found to be in close agreement with our lattice data. suggested in Ref. . Consider a QCD plasma containing gluons ($`g`$), $`N_l`$ number of “light” and $`N_h`$ number of “heavy” quarks ($`l`$ and $`h`$, respectively). These basic constituents have temperature and chemical potential dependent effective masses

$`m_i^2(T,\mu _i)=m_{0i}^2+\mathrm{\Pi }_i^{}(T,\mu _i),`$ $`i=g,l,h,`$ (1)
where the $`m_{0i}`$-s are the rest masses, $`\mu _i`$-s are the chemical potentials of partons and the $`\mathrm{\Pi }_i^{}`$-s are the asymptotic values of the hard thermal/density-loop self-energies

$`\mathrm{\Pi }_q^{}=2\omega _q(m_0+\omega _q),\omega _q^2={\displaystyle \frac{N_c^21}{16N_c}}\left(T^2+{\displaystyle \frac{\mu _i^2}{\pi ^2}}\right)G^2,`$ (2)
$`\mathrm{\Pi }_g^{}={\displaystyle \frac{1}{6}}\left[\left(N_c+{\displaystyle \frac{N_l+N_h}{2}}\right)T^2+{\displaystyle \frac{3}{2\pi ^2}}{\displaystyle \underset{q}{}}\mu _i^2\right]G^2,`$ (3)
where $`G^2`$ is the effective gauge coupling (depending on $`T`$, $`\mu `$, see below), and the summation is performed over the quark flavors ($`q`$). We are interested in the non-zero “light” quark chemical potential region therefore we set $`\mu _h=0`$ for the “heavy” quarks. Note that the baryonic chemical potential is three times the “light” quark one. In our notations $`\mu _l=\mu =\mu _B/3`$.

The thermodynamic potential the pressure $`p(T,\mu )`$ contains contribution from the ideal pressure of the quasiparticles ($`p_i^{ID}`$) and from the pressure arising from their interactions ($`B(T,\mu )`$):

$`p(T,\mu )={\displaystyle \underset{i}{}}p_i^{ID}(T,\mu _i(\mu ),m_i^2)B(T,\mu ).`$ (4)
The ideal gas pressure is the usual Fermi or Bose integral which takes into account the antiparticles in the quark pressure, too:

$`p_q^{ID}(T,\mu )={\displaystyle \frac{d_q}{6\pi ^2}}{\displaystyle _{m_q(T,\mu )}^{\mathrm{}}}𝑑ϵ{\displaystyle \frac{(ϵ^2m_q^2)^{3/2}}{\mathrm{exp}[(ϵ\mu _i)/T]+1}}+(\mu _q\mu _q),`$ (5)
$`p_g^{ID}(T,\mu )={\displaystyle \frac{d_g}{6\pi ^2}}{\displaystyle _{m_g(T,\mu )}^{\mathrm{}}}𝑑ϵ{\displaystyle \frac{(ϵ^2m_g^2)^{3/2}}{\mathrm{exp}(ϵ/T)1}}.`$ (6)
We do not fix the quark and gluon state multiplicities separately, but we demand that their ratio should be $`d_g/(d_{l,h})=28/(23N_{l,h})`$. If we impose a stationarity condition  on the pressure then further thermodynamic quantities (such as energy density ($`ϵ`$), quark number density ($`n_i`$) and entropy density ($`s`$)) will have only quasiparticle and mean field, $`B(T,\mu )`$, contributions:

$`ϵ(T,\mu )={\displaystyle \underset{i}{}}ϵ_i^{ID}[T,\mu _i(\mu ),m_i^2]+B(T,\mu ),`$ $`n_i(T,\mu )=n_i^{ID}[T,\mu _i(\mu ),m_i^2],`$ (7)
where $`n^{ID}`$ is the ideal quark number density. The functional form of the interaction pressure, $`B(T,\mu )`$, follows from the above condition, too. The derivatives of $`B(T,\mu )`$ in $`T`$ and $`\mu `$ directions are easily accessible quantities

$`{\displaystyle \frac{B}{T}}|_\mu ={\displaystyle \underset{i}{}}{\displaystyle \frac{p_i^{ID}}{m_i^2}}{\displaystyle \frac{\mathrm{\Pi }_i^{}}{T}},`$ $`{\displaystyle \frac{B}{\mu }}|_T={\displaystyle \underset{i}{}}{\displaystyle \frac{p_i^{ID}}{m_i^2}}{\displaystyle \frac{\mathrm{\Pi }_i^{}}{\mu }},`$ (8)
so $`B(T,\mu )`$ can be obtained by an appropriate line integral on the $`(T,\mu )`$ plane.

What remains to be done is to determine the effective gauge coupling which appears in the formula of the self-energies. For vanishing chemical potentials it decreases logarithmically with increasing temperature. A renormalization group inspired parametrization is as follows:

$`G^2(T,\mu =0)={\displaystyle \frac{48\pi ^2}{[332(N_l+N_h)]\mathrm{log}(\frac{T+T_s}{T_c/\lambda })}}.`$ (9)
Imposing the Maxwell-relation between the derivatives of the quark number density and entropy

$$\frac{s}{\mu }|_T=\frac{n_l}{T}|_\mu \underset{i}{}\frac{s_i^{ID}}{m_i^2}\frac{\mathrm{\Pi }_i^{}}{\mu }=\frac{n_l^{ID}}{m_l^2}\frac{\mathrm{\Pi }_l^{}}{T}$$
(10)
yields a first order, linear partial differential equation for $`G^2(T,\mu )`$ with straightforwardly calculable $`a_T,a_\mu ,b`$ coefficients

$$a_T(T,\mu ,G^2)_TG^2+a_\mu (T,\mu ,G^2)_\mu G^2=b(T,\mu ,G^2).$$
(11)
This differential equation should be solved with the boundary condition at $`\mu =0`$ (eq. (9)). Thus, the quasiparticle model is unambiguously defined by using thermodynamical consistency for non-zero $`\mu `$-s above the critical line ($`T_c(\mu )`$). Below $`T_c(\mu )`$ the solution of the differential equation, thus the pressure is not unique. In this region the system has hadronic degrees of freedom instead of partonic. The quasiparticle model constructed from partons looses its validity.

## 3 Comparison with lattice results

As we have already mentioned the sign problem of lattice QCD at finite chemical potentials spoils any Monte-Carlo method based on importance sampling. The recently proposed overlap ensuring multi-parameter reweighting method  enabled us to determine the EoS at non-zero temperatures and chemical potentials . The simulations were carried out on $`N_t=4`$ temporal and $`N_s=2N_t\mathrm{}3N_t`$ spatial extension lattices with two “light” ($`m_l=0.384T_c`$) and one “heavy” ($`m_hT_c`$) dynamical quarks. Note that the mass of the “heavy” quark corresponds approximately to the physical mass of the strange quark, whereas the mass of the “light” quarks is several times larger than the physical values for the up/down quarks. In the lattice analysis both the temperature and the baryon chemical potential covered the range upto $`\mu _B3T_c`$.

Our lattice calculations were done on lattices with $`N_t=4`$ temporal extension. In order to help the continuum interpretation we multiply the lattice results by the dominant $`T\mathrm{}`$ correction factors between the $`N_t=4`$ and the continuum case. We denote the $`T\mathrm{}`$ limit as the SB (Stefan-Boltzmann) case.

$`c_p={\displaystyle \frac{p^{SB}(\mu =0,T\mathrm{},\mathrm{continuum})}{p^{SB}(\mu =0,T\mathrm{},N_t=4)}}=0.518,`$ (12)
$`c_\mu ={\displaystyle \frac{\mathrm{\Delta }p^{SB}(\mu ,T\mathrm{},\mathrm{continuum})}{\mathrm{\Delta }p^{SB}(\mu ,T\mathrm{},N_t=4)}}=0.446+𝒪\left({\displaystyle \frac{\mu ^2}{T^2}}\right).`$ (13)
Note that the $`m`$ dependence of these factors are suppressed in the $`T\mathrm{}`$ limit. Here $`\mathrm{\Delta }p`$ indicates the difference between the pressure at $`\mu 0`$ and the pressure at $`\mu =0`$. The well-known continuum expressions for the non-interacting quark gluon plasma are

$`p^{SB}(\mu =0,T\mathrm{},\mathrm{continuum})=[16+21(N_l+N_h)/2]\pi ^2T{}_{}{}^{4}/90,`$ (14)
$`\mathrm{\Delta }p^{SB}(\mu ,T\mathrm{},\mathrm{continuum})=N_l\mu ^2T{}_{}{}^{2}/2+𝒪(\mu ^4).`$ (15)
Including these dominant multiplicative corrections the results might be interpreted as continuum estimates. (Clearly, the appropriate – but more CPU-consuming – way is to carry out the lattice calculations at $`N_t>4`$ and perform an extrapolation to $`N_t\mathrm{}`$.)

The quasiparticle model has four free parameters: $`\lambda `$ and $`T_s`$ to determine the gauge coupling, $`d_g`$ the gluon multiplicity and $`B(T_c)`$ the integration constant in the interaction pressure. They were used as fit parameters in order to receive the least possible difference between the thermodynamic observables measured on the lattice and the ones predicted by the quasiparticle description. In principle it is sufficient to use only the lattice results at vanishing $`\mu `$ in the fitting procedure since afterwards the thermodynamical consistency unambigously defines the quasiparticle approach; but this could lead to large differences between the two types of descriptions at non-vanishing $`\mu `$-s. It turned out to be more sensible to use both the $`\mu =0`$ and the $`\mu 0`$ lattice data for fitting in order to gain a better agreement between the two approaches for higher $`\mu `$-s. Therefore we fitted the quasiparticle picture on the $`(ϵ3p)/T^4`$ at $`\mu =0`$ and $`\mathrm{\Delta }p/T^4`$ at our highest chemical potential ($`\mu _B490\mathrm{MeV}`$) lattice results, simultaneously. The chi-square function ($`\chi ^2`$) was constructed by using the statistical errors of the lattice data. We constructed statistical errors for the fit parameters, which are to give the $`68.3\%`$ confidence level corresponding to the bounds of the $`\mathrm{\Delta }\chi ^2=4.72`$ interval . Clearly, the parameter region according to this confidence level has a complicated shape in the four-dimensional parameter space. The quoted errors just indicate the borders of this domain. Furthermore, these errors should be taken with a grain of salt, since the constructed $`\chi ^2`$ functions contains no information about the systematical uncertainties of our $`N_t=4`$ lattice data. We found it to be more reliable to fit on $`(ϵ3p)/T^4`$ lattice results instead of $`p/T^4`$ at $`\mu =0`$, since minimizing the $`\chi ^2`$ function of the pressure yielded an interaction measure without a turning-point around $`1.3T_c`$, which is typical of the lattice results. The best parameter values with statistical uncertainties can be found in Table 1.

Using the best fit parameters we can obtain the temperature and chemical potential dependence of several thermodynamic quantities and compare them with lattice data. Note that we use $`T_c=170\mathrm{MeV}`$ as the overall scale in the results. In formulas and figures $`T_c`$ is used as the transition temperature at vanishing chemical potential, whereas $`T_c(\mu _B)`$ indicates the transition temperature at non-vanishing chemical potentials. We chose the chemical potential values so as to cover the characteristic $`\mu `$-s occuring in the heavy ion collisions. At our smallest chemical potential value, $`27`$ MeV, and at around $`300`$ MeV Au+Au colliding experiments were carried out at RHIC , whereas at $`253`$ MeV Pb+Pb collisions took place at SPS .

Figures 1 and 2 show the behavior of the “interaction measure”, ($`ϵ3p`$), and the pressure (both normalized by $`T^4`$) at vanishing chemical potentials. Both the lattice result and the prediction of the quasiparticle approach are given. On the one hand there is a good agreement between the two techniques for ($`ϵ3p`$), on the other hand for the pressure one finds a larger difference. It is easy to understand the reason for that. First of all we used $`(ϵ3p)`$ in our fitting procedure, therefore a better agreement is expected for this quantity than for $`p`$, which is a predicition of the model. Secondly, the pressure can be obtained as an integral of the interaction measure

$$\frac{p}{T^4}=\frac{dT}{T}\frac{ϵ3p}{T^4}.$$
(16)
Differences in ($`ϵ3p`$) at small temperatures dominates the above integral. Though the difference between the lattice and the quasiparticle results for ($`ϵ3p`$) is rather small at large $`T`$ one observes a 20% difference around $`T_c`$. Therefore we end up with an $`10\%`$ difference for $`p`$ even in the large $`T`$ region. There might be several explanations for the differences between the two approaches. It can be that the lattice results in the continuum limit ($`N_t\mathrm{}`$) change the picture and lead to smaller discrepancies. Alternatively, it also can be that the quasiparticle approach simplifies the interaction in the quark-gluon plasma. This means that the predicition of this method can be $`10\%`$ off.

We show the temperature dependence of $`\mathrm{\Delta }p/T^4`$ in Figure 3 and that of $`n_B/T^3`$ in Figure 4. Both figures indicate a nice agreement between the two types of QCD plasma descriptions (the largest difference is $`5\%`$ at low temperatures and high chemical potential). The temperature dependence of the baryon density is similar to that of the pressure since they are connected by the formula

$$T\frac{}{\mu _B}|_T\left(\frac{\mathrm{\Delta }p}{T^4}\right)=\frac{n_B}{T^3}.$$
(17)
We observe an interesting scaling behavior of $`\mathrm{\Delta }p`$ normalized by $`\mathrm{\Delta }p^{SB}`$ (Figure 5). This quantity ($`\mathrm{\Delta }p/\mathrm{\Delta }p^{SB}`$) depends only on $`T/T_c`$ and it is almost independent of the chemical potential. This scaling behaviour is less accurate around $`T/T_c`$ and it gets more and more precise for higher temperatures.

It is of extreme importance to determine the phase line (the line, which separates the phases dominated by hadrons and partons). One is particularly interested in results at low temperatures, for which only model estimates are available. First we use the quasiparticle picture, then an extrapolation to the lattice data in order to determine the phase line.

We defined a quasiparticle critical line based on the following observation (see Figure2): the pressure around $`T_c`$ is a lot lower than the pressure at high temperatures, which is in the order of $`p^{SB}`$. A simple explanation of this fact is that the number of degrees of freedom in the QGP is much bigger than in the hadronic phase, which is a dilute gas of pions. So we set $`p`$ to be a few percent of $`p^{SB}`$ along the phase line (note that the result is rather insensitive to the exact value of this percentage as illustrated in Figure 6). The line defined above is depicted also at rather low temperatures and we get $`1800`$ MeV for the point of intersection on the $`T=0`$ axes. We must interpret this value as the critical chemical potential ($`\mu _B^{crit}`$) with great care since for the low temperature, high chemical potential region the color-superconducting phase is conjectured , which is obviously not contained in this quasiparticle framework.

The quasiparticle transition line shows a nice agreement with the directly measured lattice transition line in the $`\mu _B<3T_c`$ region (Figure 6). Outside of this region we do not have direct lattice results. It is intriguing to see the behavior of the critical lines when $`T0`$. We extended our lattice transition line to zero temperature by using two fits namely a second and a fourth order polynom. Due to $`\mu `$ versus -$`\mu `$ symmetry we keep only even order terms in the fitting procedure. The bands in Figure 6 indicate the statistical uncertainties of the fits. The two curves agree nicely in the directly measured $`\mu _B<3T_c`$ region. They deviate for smaller temperatures and larger chemical potentials. The quadratic polynomial fit predicts at vanishing temperature $`\mu _B^{\mathrm{crit}}2000`$ MeV (which exceeds expectations). The quartic approximation gives for the same quantity $`\mu _B^{\mathrm{crit}}1400`$ MeV. The difference between the predicitions of the two kinds of polynoms might be interpreted as a rough estimate for the systematic uncertainty of the extrapolation to low temperatures.

The dynamical properties of the plasma phase is primarily determined by the speed of sound

$$c_s^2(T,\mu _B)=\frac{dp}{dϵ}.$$
(18)
As it can be seen in Figure 7 increasing chemical potential yields higher speed of sound.

One can also look for the predictions of the quasiparticle model for quantities which are straightforward predicitions of the quasiparticle approach however, it is difficult to obtain them directly on the lattice. Such important quantity is the gauge coupling of the quasiparticle picture, which is shown in Figure 8. Note that the static potential at finite chemical potentials can be in principle measured on the lattice. Using the lattice potential one can easily define the gauge coupling. Clearly, the parametrization of the gauge coupling in the quasiparticle picture is not equivalent with the above mentioned coupling.

In order to understand the typical degrees of freedom in the high temperature QCD phase at non-vanishing chemical potentials it is instructive to study the effective masses of the quasiparticles. Figure 9 shows the temperature dependence of the light quark masses for different chemical potentials, whereas Figure 10 presents the results on the gluon masses. According to our observations these quantities are almost independent of the chemical potential in the $`\mu _B<3T_c`$ region. Due to the stationarity condition $`p/m_\mathrm{i}=0`$ small changes in the mass do not change the pressure. It means that the chemical potential dependence of the thermodynamic quantities are primarily coming from the direct $`\mu _B`$ dependence of the Fermi integrals.

## 4 Conclusion

In this paper we studied the quasiparticle approach to describe the equation of state of the hot QCD plasma. We have fitted the free parameters of the model by using our $`2+1`$ flavor, dynamical staggered QCD lattice results in the region $`T,\mu _B<3T_c`$. After calculating the pressure, interaction measure and density we found a good agreement between the quasiparticle predictions and our lattice data. The model successfully justifies the scaling behavior of $`\mathrm{\Delta }p/\mathrm{\Delta }p^{SB}`$ observed in the lattice calculations. We gave some confidence intervals for the fit parameters in spite of the lack of continuum extrapolations. Using the best fit parameters the quasiparticle critical line and the speed of sound were given for higher values of $`\mu _B`$. The zero temperature limit of the quasiparticle and lattice critical lines (critical $`\mu _B`$ value) cover the $`\mu _B^{\mathrm{crit}}1400\mathrm{}2000`$ MeV region.

Acknowledgements:
We highly appreciate Z. Fodor’s continuous help. Useful suggestions on the manusscript from T. Csörgő, B. Kämpfer, S. D. Katz and P. Lévai are also acknowledged. This work was partially supported by Hungarian Scientific grants, OTKA-T34980/T29803/T37615/M37071/OMFB1548/OMMU-708.