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# Theory of spin density profile in the magnetization plateaus of SrCu₂(BO₃)₂

## I introduction

The possibility to obtain low-dimensional quantum spin systems that do not order magnetically at very low temperature, or even down to zero temperature, is currently a subject of great interest. Although there are many examples of one-dimensional (1D) or quasi-1D systems such as $`\mathrm{SrCu}_2\mathrm{O}_3`$ ($`S=1/2`$ ladder), ladder  $`\mathrm{Y}_2\mathrm{BaNiO}_5`$ (Haldane chain), haldane  $`\mathrm{CuGeO}_3`$ and $`\mathrm{LiV}_2\mathrm{O}_5`$ (prototype of frustrated $`S=1/2`$ chains), chain1 ; chain2  for some time, the only example of a two-dimensional (2D) system with a singlet ground state and a finite gap to magnetic excitations was the vanadium oxide $`\mathrm{CaV}_4\mathrm{O}_9`$ (Ref. taniguchi95, ; ueda96, ; troyer96, ). Therefore, the recent discovery of $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ (Ref. kageyama99, ) represents a breakthrough in this direction and paves the way for further research on this unconventional state of matter. This compound has a layered structure where stacking layers of $`\mathrm{CuBO}_3`$ are intercalated by magnetically inert layers of $`\mathrm{Sr}`$. A spin $`S=1/2`$ resides on each $`\mathrm{Cu}^{2+}`$ ion, forming a 2D orthogonal dimer lattice kageyama99  (see Fig. 1). It turns out that the magnetic properties of $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ are very well described by the 2D orthogonal dimer Heisenberg model, miyahara99  which is topologically equivalent to the 2D Shastry-Sutherland model: shastry81

$$=J\underset{(\mathrm{n}.\mathrm{n}.)}{}𝐒_i𝐒_j+J^{}\underset{(\mathrm{n}.\mathrm{n}.\mathrm{n}.)}{}𝐒_i𝐒_j,$$
(1)
here $`𝐒_i=(S_i^x,S_i^y,S_i^z)`$ is the spin-$`1/2`$ operator at the site $`i`$ and the notations $`(\mathrm{n}.\mathrm{n}.)`$ and $`(\mathrm{n}.\mathrm{n}.\mathrm{n}.)`$ stand for nearest neighbor and next-nearest neighbor sites, respectively. In the parameter range $`J^{}/J<0.68`$ (Ref. koga00, ) the ground state is exactly known to be the product of dimer singlets: shastry81

$$|\mathrm{\Psi }=\underset{a}{}\frac{1}{\sqrt{2}}(|_a|_a),$$
(2)
where $`a`$ indicates the dimer bond connected by the superexchange coupling $`J`$. In Ref. miyahara00b, , it has been shown that the values of the antiferromagnetic superexchange are such that $`J^{}/J=0.635`$, with $`J=85`$ Kelvin, indicating that $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ can be described by a 2D spin system whose ground state is exactly known.

The very particular nature of the ground state induces unique features in the spin excitations at low temperatures. First of all, there is a finite gap to the magnetic excitations. This spin gap has been observed in several experiments and was estimated to be about $`35`$ Kelvin. nojiri99 ; kageyama00c ; lemmens00b ; room00  Moreover, the triplet excitations have an almost localized nature because of the orthogonality of the $`J`$ bonds. miyahara99  Such a behavior was revealed experimentally, using inelastic neutron scattering, kageyama00c  as an almost flat triplet dispersion.

The localized nature of the triplet excitation leads also to the most spectacular phenomenon of this system: When an external magnetic field, up to $`70`$ Tesla, is applied, the system shows magnetization plateaus corresponding to $`1/8`$, $`1/4`$, and $`1/3`$ of the full $`\mathrm{Cu}^{2+}`$ moment (another plateau at $`1/2`$ of the full $`\mathrm{Cu}^{2+}`$ moment is likely to be stabilized at even higher magnetic fields). kageyama99 ; onizuka00  By applying an external magnetic field, the density of the triplets can be tuned and it is found that the magnetization stays constant for particular ranges of the external field. It is expected that the plateaus are due to a crystallization of the triplets for particular commensurate values of the magnetization and are due to the small ratio between the kinetic and the interaction energy of the triplets. To our knowledge, $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ is the first example of a 2D quantum spin system which shows magnetization plateaus.

So far, the magnetization plateaus have been studied mostly in 1D systems. hida94 ; okamoto95 ; tonegawa96 ; narumi98  In particular, Yamanaka, Oshikawa, and Affleck oshikawa97  have found a simple necessary condition for the existence of plateaus in 1D systems. Denoting by $`l`$ the period of the ground state in the presence of the external field, by $`S`$ the magnitude of the spin and by $`m`$ the magnetization per site (in unit of $`g\mu _B`$), the occurrence of a magnetization plateau is only possible when the condition

$$l(Sm)=\mathrm{integer},$$
(3)
is satisfied. It is important to mention that $`l`$ can be different from the period of the lattice. The first example of a magnetization plateau accompanied by such a symmetry breaking is a $`S=1/2`$ Heisenberg chain with next-nearest-neighbor and alternating nearest-neighbor interactions. tonegawa98 ; totsuka98

Recently, Oshikawa extended the Lieb-Schultz-Mattis argument to quantum many-particle systems with a conserved particle number on a periodic lattice in arbitrary dimensions and showed that the condition of Eq. (3) for the plateau is still valid in arbitrary dimensions. oshikawa00  Indeed, several theoretical works concerning the plateaus for $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ indicate that the criterion of Eq. (3) is satisfied and, except for the plateau at $`1/2`$, the ground states at the plateaus are accompanied by a breaking of the translational symmetry. momoi00 ; momoi00b ; miyahara00 ; fukumoto00 ; fukumoto01 ; misguich01

Recently, Kodama and collaborators kodama02b  performed a nuclear magnetic resonance (NMR) measurement at the $`1/8`$-plateau, for an external magnetic field $`H=27.6`$ Tesla and a temperature of $`35`$ mK, and observed the presence of at least $`11`$ different sites (i.e., different values of the local magnetization), indicating a clear breaking of the translational symmetry. So far, from a theoretical point of view, the superstructures at the plateaus have been studied only by an effective hard-core boson model. In this approximation, the triplet with $`S^z=1`$ is represented by a hard-core boson and the dimer singlet by a vacancy. An effective Hamiltonian is derived by perturbation theory and the magnetization curve and superstructures have been calculated by solving it. momoi00 ; momoi00b ; miyahara00 ; fukumoto00 ; fukumoto01  In this picture, two different unit cells with $`16`$ sites have been proposed to describe this plateau: i) a $`16`$-site square unit cell and ii) a rhomboid unit cell. miyahara00  However, the ground state at the $`1/8`$-plateau is described by a state where one of the eight singlets is promoted to a triplet within the unit cell. Thus there are only two different sites, corresponding to the singlet and the triplet states, and it cannot reproduce the very rich texture of the magnetization observed in NMR experiments. Therefore, in order to reproduce the experimental data, the simple hard-core boson model is not sufficient and it is necessary to consider the original spin Hamiltonian.

From the results of the hard-core boson calculations, as well as from the result of Ref. oshikawa00, , it is expected that the ground states at plateaus are degenerate. On the other hand, a magnetization structure will only be observed if an extra mechanism selects one of the ground states, since linear combinations of the ground states can lead to an arbitrary magnetization. For instance, a uniform linear combination would lead to a uniform magnetization. In the real material, this mechanism could be due to pinning by impurities, or to a lattice distortion. Actually, a strong motivation for considering lattice effects in $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ is given by the pronounced softening of the sound velocity observed at the edges of the magnetization plateau. zherlitsyn00 ; wolf01  On the theoretical side, one could try to select a magnetization texture by imposing an external, very small symmetry breaking field, as is often done for instance for the dimerized state in a spin-Peierls system. However, in the present case, we do not know a priori the magnetization texture, and imposing a specific field would bias the results. Therefore, we prefer the more physical way which consists in coupling the system to phonons.

The paper is organized as follows. In Section II, we introduce the spin-phonon Hamiltonian and explain the method. In Section III, we present the results for the superstructures at $`1/8`$-, $`1/4`$-, $`1/3`$\- and $`1/2`$-plateaus. In Section IV we compare our theoretical results for the $`1/8`$-plateau to the experimental ones, including in addition the effects of inter-layer coupling and Dzyaloshinsky-Moriya interaction. Finally, Section V is devoted to the conclusions and the discussion.

## II Model and method

In this Section we introduce the spin-phonon Hamiltonian and we describe the method that we use to characterize the spin texture of the different magnetization plateaus. We consider the $`S=1/2`$ orthogonal dimer model coupled to adiabatic phonons that we study by exact diagonalizations of finite clusters with a self-consistent Lanczos algorithm. In this approach, the adiabatic phonons are described by classical variables, related to the displacements of the lattice sites. The full spin-phonon Hamiltonian is defined on a 2D orthogonal dimer lattice of $`N`$ sites by:

$`={\displaystyle \underset{(\mathrm{n}.\mathrm{n}.)}{}}\left\{J(d_{ij})𝐒_i𝐒_j+{\displaystyle \frac{K}{2}}\left({\displaystyle \frac{\delta 𝐫_i\delta 𝐫_j}{d_{ij}^0}}\right)^2\right\}+`$
$`{\displaystyle \underset{(\mathrm{n}.\mathrm{n}.\mathrm{n}.)}{}}\left\{J^{}(d_{ij})𝐒_i𝐒_j+{\displaystyle \frac{K^{}}{2}}\left({\displaystyle \frac{\delta 𝐫_i\delta 𝐫_j}{d_{ij}^0}}\right)^2\right\},`$ (4)
here $`J(d_{ij})`$ and $`J^{}(d_{ij})`$ are the antiferromagnetic superexchange couplings, which depend on the relative distance $`d_{ij}=𝐑_i^0+\delta 𝐫_i𝐑_j^0\delta 𝐫_j`$ between sites $`i`$ and $`j`$. $`K`$ and $`K^{}`$ are the elastic coupling constants, $`\delta d_{ij}=d_{ij}d_{ij}^0`$, and $`d_{ij}^0=𝐑_i^0𝐑_j^0`$ is the equilibrium distances between Copper sites.

For small displacements of the $`\mathrm{Cu}`$ sites, it is possible to linearize the antiferromagnetic couplings around their equilibrium values, $`\delta d_{ij}(𝐑_i^0𝐑_j^0)(\delta 𝐫_i\delta 𝐫_j)`$, and therefore we expect that in general: harrison

$$J(d_{ij})=J\left(\frac{d_{ij}^0}{d_{ij}}\right)^\alpha J\left(1\alpha \frac{\delta d_{ij}}{d_{ij}^0}\right).$$
(5)
In the following, we will denote by $`\alpha `$ and $`\alpha ^{}`$ the two (in principle different) exponents for $`J(d_{ij})`$ and $`J^{}(d_{ij})`$, respectively.

With a self-consistent Lanczos diagonalization of finite clusters, one can find the optimal configuration of the bond lengths and local spin configurations for given values of the coupling parameters ($`\alpha `$, $`\alpha ^{}`$, $`K`$ and $`K^{}`$) and given total spin $`S`$ quite easily: Starting from a random choice of the atomic displacements, one just has to improve iteratively the total energy by changing the lattice parameters until a stationary configuration is reached. In all cases, we have verified that this configuration is stable and unique (up to trivial symmetry operations) by starting from different initial distributions, so it must be the global minimum. This method has been already used for other 1D, quasi-1D and 2D spin systems interacting adiabatically with the lattice. poilblanc ; becca  With respect to other approximate approaches, this method has the great advantage that it gives unbiased results even for strongly frustrated systems, where other numerical methods can be highly questionable. It is worth noting that, in our self-consistent Lanczos method, the only approximation is to consider the adiabatic limit for the phonons. Once we restrict our calculation to this case, we obtain exact results for the lattice distortions on the chosen finite cluster.

In the following, we consider unit cells containing $`N=16`$ sites or, in some case, up to $`N=24`$ sites with periodic boundary conditions (see Fig. 1). In our simple microscopic model, we assume that the magnetic field directly couples to the total spin of the system, stabilizing the states with higher total spin. Because of the finiteness of our cluster, in order to study the plateau at $`1/n`$, we assume that the external field is able to stabilize a state with a given magnetization and we fix the total spin of the cluster (by fixing $`S_{tot}^z=_iS_i^z=\frac{N}{2n}`$). It is worth mentioning that, within our self-consistent Lanczos method, we are not able to study the actual width of the magnetization plateau in the thermodynamic limit. Nonetheless, once the existence of a given plateau is assumed, we can produce important insight into the local structure of the spins inside the cell.

In the following calculations, we consider the case of $`\alpha ^{}=1.75\alpha `$ and $`K=K^{}=750J^{}`$ but we want to stress that all the results are not specific of this particular choice and, qualitatively, we found similar results also for different values of these parameters. The parameters $`K`$ and $`K^{}`$ are only effective parameters that cannot be directly matched to the phonon dispersion. An appropriate model of elastic constants should include the springs between all nearest neighbor atoms, but this does not improve the calculation because the dependence of the spring constants on the actual position of all atoms is not exactly known. Nevertheless, the order of magnitude of the elastic constants is expected to be similar in all oxides. For instance, for $`\mathrm{CuGeO}_3`$, in order to have relative displacements smaller than a percent – as observed experimentally in the spin-Peierls phase – the values of the elastic constants are required to be of the order of $`100000`$ Kelvin. becca2  Finally, superexchange theory suggests that typical value for $`\alpha `$ in oxides are in the range $`6`$-$`14`$ (Ref. harrison, ).

The bond length of nearest neighbor bond $`d_0`$ is taken as the unit of the length, which is $`2.91\AA `$ at $`100`$ Kelvin, and the length of next-nearest neighbor bond $`d_0^{}`$ is assumed to be given by $`d_0^{}=1.75d_0`$ (Ref. sparta01, ). Finally, we note that the Hamiltonian (4) is invariant under the rescaling $`\alpha \lambda \alpha `$, $`\alpha ^{}\lambda \alpha ^{}`$, $`K\lambda ^2K`$, $`K^{}\lambda ^2K^{}`$, and $`\delta 𝐫_i\delta 𝐫_i/\lambda `$, where $`\lambda `$ is the rescaling parameter. This allows us to fix one parameter among $`\alpha `$, $`\alpha ^{}`$, $`K`$ and $`K^{}`$. Note that the physical values of the magnetic couplings are unaffected by this transformation.

## III Effect of spin-phonon coupling at plateaus

### III.1 $`1/8`$-plateau

In order to describe the two most probable triplet patterns that were previously suggested for the $`1/8`$-plateau by the hard-core boson approach, miyahara00  we have diagonalized the Hamiltonian (4) on two $`16`$-site clusters corresponding to different unit cells, the $`16`$-site square cluster and the rhomboid cluster in the sector with $`S_{tot}^z=1`$ (see Figs. 2 and 3). The results for the two cases turn out to be qualitatively different: In the square cluster we find that the ground state has only six different sites, that is six different values of the local magnetization $`S_i^z`$ (see Fig. 2), whereas the rhomboid cluster contains eight different sites with different local magnetization (see Fig. 3). The energy difference between these two states is very small (of the order of $`10^5÷10^6J`$ per site). In both cases, the magnetization is centered around one strongly polarized dimer, that, in the following, we will denote by “triplet”, with Friedel-like oscillations in the spin amplitude. It is worth noting that we obtain both positive and negative magnetizations, and in particular, in both clusters, there is a large negative spin, just near to the strongly polarized dimer.

One of the main features of these results is the existence of two sites with large and positive polarization and one site with large and negative polarization, which is in agreement with the NMR experimental finding. kodama02b  The Friedel-like oscillations decay quite fast in space, and far from the “triplet” dimer the local magnetization is very small. For this reason, we expect rather small size effects for our finite cluster calculation and we believe that even the $`16`$-site lattice can represent quite well the real system. Of course, we cannot rule out that a larger number of different sites (with very small magnetizations) exists when a bigger cluster is considered, but the very fast decay in the oscillation of the local magnetization clearly indicates that our small $`16`$-site cluster is able to capture the main ingredients of the true ground state: Two sites with large and positive $`S_i^z`$, one site with large and negative $`S_i^z`$ and a bunch of sites with rather small (positive and negative) magnetizations. Unfortunately, the fact that we do not want to impose any external constraint on the spin pattern prevents us from using the lattice symmetries in the Lanczos diagonalization, and, in order to obtain the optimal lattice (and spin) configuration, it is necessary to perform the diagonalization several times up to convergence. These two facts make the calculation very heavy, and the next cluster, with $`32`$ sites, which is consistent with the $`1/8`$-plateau, is beyond the present computational possibilities.

In the optimized lattice configuration, all the translational symmetries are broken. The ground state is eight-fold degenerate for the square unit cell. On the other hand, in the rhomboid case, two types of unit cell are possible and so the ground state is sixteen-fold degenerate. The behavior of the local magnetization as a function of the spin-phonon coupling is reported in Figs. 4 and 5 for the square and the rhomboid cluster, respectively. Notice that below a critical value of the spin-phonon coupling $`\alpha `$, a state with a different number of sites is stabilized (four sites for the square cluster and only one for the rhomboid cluster). This is due to the fact that in the 16-site square (rhomboid) cluster without spin-phonon coupling, the ground state is four-fold (two-fold) degenerate, and the other low-lying states are separated by a finite-size gap. Thus for small enough spin-phonon coupling, the ground state corresponds to a linear combination of only four (two) states, and it is only possible to mix all the eight low-lying states with a sufficiently large coupling, resulting into a state with six (eight) different sites. The critical value of the spin-phonon coupling is much larger for the rhomboid cell (of the order of $`5`$) than for the square unit cell (between $`1`$ and $`2`$), see Figs. 4 and 5. As in the spin-Peierls case, becca2  it is expected to decrease by enlarging the lattice size; unfortunately, for reasons given just above, it is impossible to attempt a size scaling of this value.

For both unit cells, we recover the hard-core boson results of Ref. miyahara00,  in the extreme limit of infinite spin-phonon coupling ($`\alpha \mathrm{}`$), where all the magnetization is carried by a localized triplet dimer, and all the other dimers are perfect singlets.

Finally, we want to make a remark on the lattice displacements. The magnetic energy gain is related to a shrinking of the bond length of the “singlets”, whereas the “triplet” dimers enlarge their bond length. The bond lengths for $`\alpha =10`$ for square (rhomboid) unit cell are shown in Fig. 2 (Fig. 3). However, for realistic values of the elastic constants and the spin-phonon coupling, these displacements are very small – of the order of one percent or less – and we do not think that there is any chance at the moment to detect such a tiny structural distortion with X-Rays in a field of $`27.6`$ Tesla.

### III.2 $`1/4`$-plateau

Experimentally the next magnetization plateau is at $`1/4`$ of the total $`\mathrm{Cu}^{2+}`$ moment. From the hard-core boson calculations, miyahara00  it comes out that the unit cell is just half of the previous $`16`$-site square cluster. Therefore, for this plateau, we consider the $`16`$-site square lattice and we perform the self-consistent Lanczos method in the sector $`S_{tot}^z=2`$. Moreover, we also report some results for a larger $`24`$-site rectangular lattice with $`S_{tot}^z=3`$.

The typical outcome of our exact calculation is shown in Fig. 6: We find four different sites, three with a positive and one with a negative magnetization. Also in this case, the “triplet” dimer is almost localized and the system shows Friedel-like oscillations on the spin amplitude, the nearest site to the “triplet” having negative $`S^z`$. The ground state is eight-fold degenerate and the eight states are found to be connected by simple symmetry operations of the lattice, like translations and/or reflections. The behavior of the local magnetization as a function of the spin-phonon coupling is reported in Fig. 7 and it clearly indicates that by increasing $`\alpha `$, the total magnetization concentrates progressively in the “triplet” dimer and the local magnetizations of the other dimers tend to zero. In the extreme limit of $`\alpha \mathrm{}`$, the picture corresponds to the hard-core boson approximation, where there is only one triplet that carries all the magnetization. miyahara00 ; fukumoto01

Notice that the spin texture is built up by diagonal stripes of strongly polarized dimers, i.e., “triplets”, intercalated by dimers with a small polarization. This picture comes out from the fact that there are repulsive interactions between the triplets, which make the stripe structure stable (this can be seen for example in the perturbation theory miyahara00 ; fukumoto01 ).

### III.3 $`1/3`$-plateau

In order to study the $`1/3`$-plateau, we are forced to consider the $`24`$-site cluster with $`S_{tot}^z=4`$ because in the $`16`$-site cluster the corresponding spin sector is not present. It is worth noting that this cluster breaks the reflection symmetries of the original orthogonal dimer lattice; on the other hand, the shape of this cluster fits well the pattern suggested in previous hard-core boson calculations. momoi00 ; momoi00b ; miyahara00 ; fukumoto00  For this plateau, the Lanczos results display three different values of the local spin (see Fig. 8): A large and positive site, which corresponds to the strongly polarized “triplet” dimer, and two small sites (one positive and one negative), building up the other “singlet” dimers. The local value of the magnetization as a function of the spin-phonon coupling is reported in Fig. 9. The spin texture has a rectangular shape, contains $`12`$ sites, and it is twelve-fold degenerate.

As for the other cases, the Lanczos results for infinite spin-phonon coupling coincide with the hard-core boson ones. As in the case of the $`1/4`$-plateau, the spin texture configuration shows diagonal “triplet” stripes, and this configuration is stabilized by the repulsion between strongly polarized dimers. momoi00 ; momoi00b ; miyahara00 ; fukumoto00

### III.4 $`1/2`$-plateau

For completeness, we finally consider the calculations for the $`1/2`$-plateau, by taking the $`16`$-site cluster with $`S_{tot}^z=4`$. The typical spin configuration is shown in Fig. 10; here, we have only two different sites, both with positive magnetization, corresponding to two different dimers: A “triplet”, strongly polarized, and a “singlet”, with a small magnetization. Hence, we obtain a square unit cell that contains only four sites. The evolution of the two local polarizations as a function of the spin-phonon coupling is reported in Fig. 11. In this case, only the symmetry which interchange the “triplet” with the “singlet” is broken, whereas the translational symmetry is preserved. Therefore, the ground state is only two-fold degenerate, corresponding to the two possible choices of the “triplet” position in the unit cell.

## IV Comparison with NMR experiments at 1/8-plateau

As stated previously, at present, due to the very high magnetic field and the low temperature needed to stabilize the plateaus, it is only possible to perform accurate NMR experiments for the $`1/8`$-plateau, which can give useful insight into the local spin texture. kodama02b  Therefore, in the following, we make a more detailed analysis of our numerical results for this magnetization plateau.

The Cu NMR spectra was measured at $`35`$ mK in a field of $`27.6`$ T, corresponding to the $`1/8`$-plateau. The overall shape of the spectra can be well reproduced assuming at least $`11`$ distinct sites \[see Fig. 12(e)\]. If we consider only the on-site dominant hyperfine coupling, the hyperfine field is written as $`H_n=A_cg_cS_z`$, where $`S_z`$ is the time-averaged local magnetization. The coupling constant $`A_c`$ and $`g_c`$-value are determined as $`A_c=23.8`$ T/$`\mu _B`$ and $`g_c=2.28`$ by electron spin resonance (ESR) and NMR measurements. nojiri99 ; kodama02  Thus, the $`11`$ sites observed in NMR indicate the existence of $`11`$ distinct spin sites in the $`1/8`$-plateau. Two large positive $`S_z`$ sites (two negative hyperfine field sites) and one large negative $`S_z`$ site (one positive hyperfine field site) can be read off from Fig. 12(e). In addition to them, several sites spread around zero.

In this plateau, two types of unit cells (square and rhomboid cells) have been proposed theoretically and so we calculated the spin textures in both unit cells as discussed in Section III.1. In both cases, there are two large positive spin sites and one large negative spin site, which hardly depend on the shape of the unit cell. However, the distribution of the expectation values of the spin component $`S_z`$ on the other sites is different in the two cases. In the square unit cell, the values $`S_z`$ are concentrated around zero. On the other hand, in the rhomboid one, the expectation values spread further away from zero. These facts indicate that the results on rhomboid cell are qualitatively consistent with the results of NMR. Hyperfine fields assuming the on-site hyperfine coupling $`A=A_c=23.8`$ T/$`\mu _B`$ are shown in Fig. 12(a) (Fig. 12(c)) for square (rhomboid) unit cell, in the case of $`\alpha =10`$. Following Ref. kodama02b, , the hyperfine fields including the effects of transfer hyperfine couplings $`B`$ and $`C`$ (see Fig. 1) with the square (rhomboid) unit cell are also shown in Fig. 12(b) (Fig. 12(d)). Here the parameters $`B`$ and $`C`$ are chosen to reproduce the two large positive sites reported in the experiments. These results support the realization of the rhomboid cell. However, it is difficult to estimate the realistic values of the transfer hyperfine couplings and therefore the agreement of the rhomboid cell with the experiment is only indicative.

It seems that the superstructure in the rhomboid unit cell is qualitatively consistent with the state observed by NMR. There are still quantitative differences though. For example, the numbers of different spin sites are not consistent: in the rhomboid cell, there are $`8`$ different spin sites (see Fig. 3) and in the experiments at least $`11`$ sites exist. On the other hand, there are only $`6`$ different spin sites in the square unit cell. In the following we will discuss the possible effects of the inter-layer coupling and of the Dzyaloshinsky-Moriya interaction on the local spin structure and we emphasize the possible role of inter-layer coupling to achieve a more quantitative agreement.

### IV.1 inter-layer coupling

The three-dimensional (3D) structure of $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ consists of $`\mathrm{CuBO}_3`$ layers, intercalated by magnetically inert $`\mathrm{Sr}`$ layers. The magnetic ions $`\mathrm{Cu}^{2+}`$ form a three-dimensional lattice structure shown in Fig. 13 and we denote the inter-layer coupling by $`J^{\prime \prime }`$. However, we expect that antiferromagnetic coupling $`J^{\prime \prime }`$ is much smaller than the intra layer interactions $`J`$ and $`J^{}`$ because of the presence of the $`\mathrm{Sr}`$ layers. It is worth noting that, for small $`J^{\prime \prime }/J`$, the product of the dimer singlet, Eq. (2), is the ground state also for the 3D orthogonal dimer model. ueda99 ; koga00b  In addition, in this limit, the magnitude of the triplet excitations and their dispersion relation do not depend on the inter-layer interaction $`J^{\prime \prime }`$miyahara00b  These facts further support the hypothesis that the magnetic properties of $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$ can be very well described by the 2D orthogonal dimer model. However, the inter-layer interaction $`J^{\prime \prime }`$ may affect the magnetic properties at high temperatures or under external magnetic fields. For instance, the inclusion of $`J^{\prime \prime }`$ is necessary to correctly reproduce the behavior of the magnetic susceptibility at high temperatures. miyahara00b

Therefore, the effects of the inter-layer coupling might affect the superstructures at the plateaus. Although it is not presently possible to perform an exact calculation by Lanczos diagonalization which includes a full 3D lattice, we try to combine the previous exact results with the perturbation theory based on the hard-core bosons to extract some conclusion on the possible 3D spin texture and on the possibility to obtain more than $`8`$ sites inside the unit cell. Therefore, let us begin by considering the hard-core boson picture, and, following Refs. momoi00, ; momoi00b, ; miyahara00, , we calculate the inter-layer interactions between triplets in two neighboring layers (which we denote by A- and B-plane, see Fig. 14) by using the perturbation theory in the limits $`J^{}/J1`$ and $`J^{\prime \prime }/J1`$. Starting from a state where one of the singlets is promoted to a triplet on each layer, up to fifth order in $`J^{}/J`$, the triplets are completely localized and the excitation energy is given by:

$$E=2\mathrm{\Delta }+W_k,$$
(6)
where $`\mathrm{\Delta }`$ is the spin gap energy for one triplet and $`W_k`$ the interaction between the two triplets at distance $`k`$, see Fig. 14. Up to third order, the spin gap energy is written as $`\mathrm{\Delta }=J[1(J^{}/J)^21/2(J^{}/J)^3]`$ and the interaction energies are given by:

$`{\displaystyle \frac{W_1}{J}}`$ $`=`$ $`{\displaystyle \frac{J^{\prime \prime }}{J}}+\left({\displaystyle \frac{J^{}}{J}}\right)^2{\displaystyle \frac{J^{\prime \prime }}{J}},`$ (7)
$`{\displaystyle \frac{W_2}{J}}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left({\displaystyle \frac{J^{}}{J}}\right)^2{\displaystyle \frac{J^{\prime \prime }}{J}},`$ (8)
$`{\displaystyle \frac{W_2^{}}{J}}`$ $`=`$ $`0.`$ (9)
The interaction energies vanish for $`k>2`$. Note that, similarly to what happens in the third-neighbor intra-layer interaction, the interactions for $`k=2`$ strongly depend on the relative position of the triplets. momoi00 ; momoi00b ; miyahara00

In the following, we consider the case of the rhomboid unit cell, which seems to be a better condition to represent the real compound. We remind that, in this case, we have $`8`$ different sites, and therefore in each unit cell there are two equivalent sites. From the hard-core boson calculation, we can assume that the triplets on the B-layer are located as far as possible from the triplets on the A-layer. In this assumption, the stacking pattern for the $`1/8`$-plateau is given in Fig. 15. When the inter-layer coupling is considered, the two triplets of the cell repel each other and the two equivalent dimers in the cell of the A-layer face two different dimers in the cell of the B-layer. Therefore, because of the inter-layer couplings, the two equivalent sites in a given plane can split into two different local spins: Assuming the stacking pattern of Fig. 15, we expect $`14`$ different spin states per unit cell. In general, if we consider long-range interactions between two neighboring planes, we can obtain up to $`16`$ different spins per unit cell. However, the splitting for the sites indicated by $`1`$ and $`2`$ in Fig. 15 may be negligible because the difference originates from long-range interactions.

Therefore, from this analysis, it come out that the inclusion of the inter-layer coupling can give rise to $`1416`$ different spin sites, which is in closer agreement with the NMR results, that indicate at least $`11`$ different sites per unit cell. Note that in the square unit cell the number of different spin sites remains $`6`$ even including the effect of inter-layer coupling $`J^{\prime \prime }`$.

### IV.2 Dzyaloshinsky-Moriya interaction

Finally, we consider the effect of the Dzyaloshinsky-Moriya interaction on the spin texture. Indeed, this term is relevant for $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$: ESR and inelastic neutron scattering experiments show an anisotropic behavior of the spin gap, which depends on the direction of the external field nojiri99 ; cepas01  and such a behavior can be explained by considering the Dzyaloshinsky-Moriya interaction. cepas01 ; miyahara01

If, following Ref. cepas01, , we assume in first approximation that the $`\mathrm{CuBO}_3`$ layer as the mirror plane, there is a Dzyaloshinsky-Moriya term only on the $`J^{}`$ bonds and its component is perpendicular to the plane. In that case, the Hamiltonian for the Dzyaloshinsky-Moriya coupling is

$$_{\mathrm{DM}}=D_z\underset{(\mathrm{n}.\mathrm{n}.\mathrm{n}.)}{}(S_i^xS_j^yS_i^yS_j^x).$$
(10)
Note that Dzyaloshinsky-Moriya term $`_{\mathrm{DM}}`$ is odd under the exchange $`ij`$ and therefore, we have to fix the direction from $`i`$ to $`j`$ for a pair $`i,j`$, as shown in Fig. 1.

Strictly speaking, in the real compound, there is a slight buckling of the $`\mathrm{CuBO}_3`$ plane sparta01  and so other higher components of Dzyaloshinsky-Moriya interaction can appear. However, the magnitude of this buckling is very small and therefore the higher terms might be neglected with respect to the one given by Eq. 10. In practice, we have included the Dzyaloshinsky-Moriya interaction, Eq. (10), in the original Hamiltonian (4) and we have performed our self-consistent Lanczos diagonalization of the 2D cluster. The results for the rhomboid cluster with $`D_z/J=0.02`$ and $`0.04`$ are shown in Fig. 16 and compared with the ones for $`D_z=0`$. The inclusion of the Dzyaloshinsky-Moriya interaction makes the uniform state more stable for small spin-phonon coupling, and the inhomogeneous state appears for a spin-phonon coupling larger that the one we obtain without this interaction. The reason for this shift is due to the fact that the Dzyaloshinsky-Moriya term favors the hopping of the triplet. On the other hand, for strong enough spin-phonon couplings, i.e., $`\alpha 7`$, the values of the local spins are only slightly modified by the Dzyaloshinsky-Moriya interaction, and the number of different spins is always equal to $`8`$.

Therefore, we can infer that the Dzyaloshinsky-Moriya interaction is not a fundamental ingredient in determining the spin texture at the magnetization plateau, and, in a first approximation, can be neglected.

## V Conclusion

In this paper, we have considered the effect of adiabatic phonons on the 2D orthogonal dimer model by using a self-consistent Lanczos diagonalization of small clusters. This study is directly related to the properties of $`\mathrm{SrCu}_2(\mathrm{BO}_3)_2`$, a new spin gapped material, under magnetic field. From an experimental point of view, at present, the only available informations about the magnetic texture are about the $`1/8`$-plateau, which is stabilized for magnetic fields around $`27.6`$ Tesla. Our theoretical results for this plateau indicate that the spin-phonon coupling is able to stabilize two possible candidates for the local spin texture: i) a square unit cell of $`16`$ sites with $`6`$ different values of the spins and ii) a rhomboid unit cell of $`16`$ sites with $`8`$ different values of the spins. Although the energy difference between the two configurations is very small, the rhomboid cell contains a larger number of different spins and therefore it describes better the experimental finding. A closer agreement with the NMR results can be achieved by the inclusion of the inter-layer coupling, that can split equivalent sites, whereas the Dzyaloshinsky-Moriya interaction does not seem to play an important role in determining the actual values of the local spins. From our calculations, it comes out that the superstructure at the $`1/8`$-plateau is qualitatively consistent with the NMR results, but it is still open question to make a more quantitative comparison. The main limitation of our Lanczos calculations is the presence of finite size effects. As we already emphasized previously, the finite size effects might be small because the decay of the Friedel-like oscillation of the local spins is quite fast. However, in a small cluster, the uniform state is easily stabilized, and, therefore, the spin-phonon coupling required might be bigger than the realistic value (in the thermodynamic limit). Second, as mentioned in Section IV, the inclusion of the transferred hyperfine couplings to neighboring spins is probably needed to reach a better agreement. Indeed we showed that the inclusion of the transferred hyperfine coupling to the nearest- and next-nearest-neighbors improves the agreement between experiments and theoretical results. Moreover, it might be necessary to include also transferred hyperfine couplings from sites on neighboring layers. Assuming the stacking pattern in Fig. 15, such hyperfine couplings can induce different hyperfine fields at two equivalent sites of a given plane. Thus these hyperfine couplings enhance the effects of the inter-layer couplings which we discussed in Section IV.1. However, it is difficult to obtain reliable estimates of the transferred hyperfine couplings, and this discussion can be only indicative.

Although at present, there are no experimental results on the higher plateaus, we studied also the effects of the spin-phonon coupling for $`1/4`$-, $`1/3`$-, and $`1/2`$-plateaus, with the hope that in the near future it will be possible to have experimental insight into the local magnetization of these plateaus (or at least some of them). Our results indicate that stripe-like superstructures are realized at the $`1/3`$\- and $`1/4`$-plateaus, whereas a structure with a square unit cell is stabilized at the $`1/2`$-plateau. It is worth noting that all the results regarding the shape of the unit cells are consistent with the hard-core boson picture, although within this hard-core boson approximation it is not possible to obtain more than two different sites. In this respect, our Lanczos results give valuable insight into the real magnetization pattern that appears in the fascinating regions of the magnetization plateaus.

###### Acknowledgements.

It is a pleasure to thank K. Kodama, M. Takigawa, M. Horvatić, and C. Berthier for showing and explaining to us their experimental results before publication. We also thank K. Ueda, H. Kageyama, D. Poilblanc, and T. Ziman for useful discussion. This work has been supported by the Swiss National Fund.


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# Phase diagram of the 𝑡-𝑡'-𝑈 chain at half filling

## I Introduction

Superconductivity in low dimensional systems has been a subject of interest in the last years. The physics of the negative-$`U`$ Hubbard model, negu  as well as that of the ladder,noac ; dagr  suggest that the opening of a spin gap $`\mathrm{\Delta }_s`$ is a key ingredient to superconductivity. In fact, a non zero $`\mathrm{\Delta }_s`$ suggests the existence of bound pairs of electrons (like Cooper pairs), which if mobile can lead to a SS state. The indications of resonance valence bond superconducting states in effective low energy models for 2D cuprates, like the generalized $`tJ`$ and ; rvb  or the Hubbard model with correlated hopping,ed  are also consistent with this picture. Closely related with the latter system is the Hubbard model with an extra nearest-neighbor exchange $`J`$,bos  for which also strong signals of superconductivity have been found.jeck ; daul0

The half-filled Hubbard model with additional next-nearest-neighbor hopping $`t^{}`$ in one dimension is appealing because, for weak $`U`$, one expects the existence of a metallic phase when $`t^{}>0.5t,`$fab ; note  and, from previous studies of the frustrated Heisenberg chain,nom ; egg  one expects the opening of a spin gap for large $`U`$ and $`t^{}/t>\sqrt{R_c}`$ with $`R_c=0.241167`$.egg  In addition, this model might be valid as an effective model for several one dimensional cuprates.rosner ; miz  The corresponding Hamiltonian is:

$`H`$ $`=`$ $`t{\displaystyle \underset{i\sigma }{}}(c_{i+1\sigma }^{}c_{i\sigma }+\mathrm{H}.\mathrm{c}.)t^{}{\displaystyle \underset{i\sigma }{}}(c_{i+2\sigma }^{}c_{i\sigma }+\mathrm{H}.\mathrm{c}.)`$ (1)
$`+U{\displaystyle \underset{i}{}}n_in_i.`$
Using weak coupling renormalization group, Fabrizio obtained that a spin gap opens for $`t^{}>0.5t`$, and that for $`\mathrm{\Delta }_s0`$ SS correlations dominate in the metallic phase while spin dimer correlations are the largest at long distances in the insulating phase.fab  Later studies using density matrix renormalization group (DMRG) sketched an approximate phase diagram,daul  confirmed the SS character in the metallic phase,kuro  and determined some points where approximately the charge transition SS-DI takes place.kuro ; aebi

In this work we present further evidence of the dominance of SS correlations in the metallic phase by calculating the correlation exponent $`K_\rho `$. We also obtain more information on the metal-insulator transition using numerical calculations of the Drude weight $`D_c`$, localization indicator $`z_L`$ resta ; ort1 ; ort2  and charge gap $`\mathrm{\Delta }_c`$. Furthermore, we determine the opening of the spin gap $`\mathrm{\Delta }_s`$ using the crossing of singlet and triplet excitations,nom ; nak  which is equivalent to the jump of the spin Berry phase.epl  This method has been shown before to lead to very accurate results for this transition, even if the size $`L`$ of the systems considered is less than 13.bos ; nak ; gag ; hal ; nak2 ; topo ; pola ; ih  As an example, the resulting opening of the spin gap for the Hubbard model with correlated hopping bos ; topo  coincides with field theory results in the weak coupling limit,bos ; japar  and with exact results when the number of doubly occupied sites is conserved.afq  Moreover, this method allowed us to determine the complete boundary of the SDWI phase.

In Section II we present the results for the spin transition and briefly describe the method used. In Section III, we discuss our results for the correlation exponent $`K_\rho `$. In Section IV we explain briefly the meaning of the localization indicator $`z_L`$, present results for it, for the Drude weight $`D_c`$, and for the charge gap $`\mathrm{\Delta }_c`$, and use this information to draw a tentative a phase diagram. Section V contains a summary and discussion.

## II The spin transition

This transition can be determined by a topological transition (a jump in the spin Berry phase), which is equivalent to a suitable crossing of excited energy levels. The basic idea of this crossing is that, in conformal invariant systems (corresponding to fixed points in weak coupling bosonization theory plus renormalization group), the lowest excitation energy determines the dominant correlations at large distances.nom ; nak  On the other hand, the topological transitions denote rearrangements of charge or spin which have a very transparent meaning in the strong coupling limit,gag ; topo ; ih  and are expected to be valid by continuity also for weak coupling. For SU(2) invariant systems both criteria coincide for the spin transition.epl

The spin Berry phase $`\gamma _s`$ is the phase captured by the ground state using twisted boundary conditions –$`e^{i\mathrm{\Phi }}`$ for spin up and $`e^{i\mathrm{\Phi }}`$ for spin down– in the cycle $`0\mathrm{\Phi }2\pi `$.epl  In gauge invariant form, it can be numerically calculated as:

$`\gamma _s`$ $`=`$ $`\underset{N\mathrm{}}{lim}\{\text{Im}[\mathrm{ln}(\mathrm{\Pi }_{i=0}^{N2}g(\mathrm{\Phi }_i,\mathrm{\Phi }_i)|g(\mathrm{\Phi }_{i+1},\mathrm{\Phi }_{i+1})`$ (2)
$`g(\mathrm{\Phi }_{N1},\mathrm{\Phi }_{N1})|g(2\pi ))]\},`$
where $`|g(\mathrm{\Phi }_{},\mathrm{\Phi }_{})`$ is the ground state of $`\stackrel{~}{H}(\mathrm{\Phi }_{},\mathrm{\Phi }_{})`$, and $`|g(2\pi )=\mathrm{exp}[i\frac{2\pi }{L}_jj(n_jn_j)]|g(0,0)`$. The Hamiltonian $`\stackrel{~}{H}`$ differs from $`H`$ in that the hopping term has the form $`t_{i\sigma }(\stackrel{~}{c}_{i+1\sigma }^{}\stackrel{~}{c}_{i\sigma }e^{i\varphi _\sigma /L}+\mathrm{H}.\mathrm{c}.).`$

The Berry phase $`\gamma _s`$ can take only two values: 0 or $`\pi `$ (modulo $`2\pi `$). The jump between these values is related to the change in the difference between electric polarization from spin up and down by $`\mathrm{\Delta }\gamma _s=(2\pi /e)\mathrm{\Delta }(P_{}P_{})`$.epl  The position of the jump of $`\gamma _s`$ coincides with the singlet-triplet crossing of the energy levels: the crossing of a singlet even under inversion with an odd triplet, with $`K=0`$. The boundary conditions are periodic (antiperiodic) for system lengths $`L=4n`$ ($`4n+2`$), with $`n`$ integer (they are *opposite* to the so called closed shell ones). The same crossing is the one which determines the opening of the spin gap (the Kosterlitz-Thouless transition in the spin sector) according to conformal field theory, after bosonizing the problem and using renormalization group.nak  This theory predicts a $`1/L^2`$ scaling of the transition point.

We have calculated the transition for $`L=8`$, 12 and 16. The restriction to $`L`$ values multiple of four is due to the fact that other system sizes lead to frustration of the spin-density waves (or classical antiferromagnetic ordering) expected for large $`U`$. In particular, for $`t=0`$ the even and odd sites are decoupled and, to avoid frustration of the AF classical order in each subsystem, $`L/2`$ should be even. We have fitted the resulting three points with a straight line $`a+b/L^2`$ in $`1/L^2`$. The transition point in the thermodynamic limit is determined by $`a`$ and its error gives an indication of the fit quality.

In Fig. 1 we show the results for the spin transition for $`U10`$ (we have chosen $`t=1`$ as the unit of energy). For $`t^{}<0.5`$ we obtain that the transition takes place at $`U=0`$ for all $`L`$. For positives values of $`U`$, $`\gamma _s=\pi `$ and $`\mathrm{\Delta }_s=0`$, while for negative $`U`$, $`\gamma _s=0`$ and $`\mathrm{\Delta }_s0`$, as in the ordinary Hubbard model.topo  At the point $`U=0`$, $`t^{}=0.5`$, the spin transition line deviates $`90^{}`$, and for positive $`U`$ its shape is like a nose, with a maximum value of $`t^{}=0.564\pm 0.001`$ taking place near $`U=4.5`$. The errors of the points shown in Fig. 1 are less than 0.003.

Results for larger values of $`U`$ are shown in Fig. 2. For $`t,t^{}U`$, to leading order in $`1/U`$ the model is equivalent to the Heisenberg chain including next nearest-neighbor exchange:

$$H=\underset{i}{}(J𝐒_i𝐒_{i+1}+J^{}𝐒_i𝐒_{i+2})$$
(3)
with $`J=4t^2/U`$, $`J^{}=4t^{}{}_{}{}^{2}/U`$. Previous studies of this model using the method of crossings of excitation levels plus a detailed knowledge of the size dependence have established the critical value $`R_c=(J^{}/J)_c0.241167`$ at the transition.egg  Then, for $`U\mathrm{}`$, $`\mathrm{\Delta }_s`$ should open at $`t_c^{}=\sqrt{R_c}`$. Our results are consistent with this fact. A fit of our transition points at $`U=15`$, 20, 30, and 50 with the parabola $`t_c^{}\sqrt{R_c}=a+b/U+c/U^2`$ gives $`c=3.6`$ and $`a=b=0`$ within our numerical error for $`t_c^{}`$ (less than $`5\times 10^4`$). The fact that $`b=0`$ is also consistent with the strong coupling expansion: $`b`$ is proportional to the first correction to Eq. (3), which is of order $`t^2t^{}/U^2`$. However, the electron-hole transformation $`c_{i\sigma }^{}c_{i\sigma }`$ changes the sign of both hoppings but should leave invariant the spin gap at half filling. Then, all the corrections to $`H`$ of order $`1/U^{2n}`$ with $`n`$ integer should either vanish or be irrelevant for the spin gap since they change sign under electron-hole symmetry.

## III Correlation exponent in the metallic phase

In the metallic phase, the analysis based on bosonization and renormalization groupfab  shows that there is only one gapless charge model and the spin modes are gapped ($`\mathrm{\Delta }_s0`$). This analysis is valid at weak coupling and requires that $`t^{}>0.5`$.note  In this case, there are four Fermi points at wave vectors $`\pm k_{F1}`$ and $`\pm k_{F2}`$. The decay of the different correlation functions at large distances is determined by the correlation exponent $`K_\rho `$. Depending on the value of this exponent, the slowest asymptotic decay corresponds either to spin dimer-dimer correlation functions or to superconducting ones. At half filling the former have the following decay:

$`\chi _{DW}(x)`$ $`=`$ $`O_{DW}(x)O_{DW}(0){\displaystyle \frac{\mathrm{cos}[2(k_{F2}k_{F1})x]}{x^{2K_\rho }}}`$ (4)
$`=`$ $`{\displaystyle \frac{\mathrm{cos}(\pi x)}{x^{2K_\rho }}},`$
where

$$O_{DW}(x)=S^+(x)S^{}(x+a)+S^+(x+a)S^{}(x).$$
(5)
For the dominant superconducting correlations one has

$$\chi _{SC}(x)=\mathrm{\Delta }(x)\mathrm{\Delta }^{}(0)\frac{1}{x^{1/2K_\rho }},$$
(6)
where

$`\mathrm{\Delta }(x)={\displaystyle \underset{p=\pm }{}}\psi _{pk_{F1}}(x):\psi _{pk_{F1}}(x)`$
$`\psi _{pk_{F2}}(x):\psi _{pk_{F2}}(x).`$ (7)
An analysis similar to that of Schulzschulz  extended to this case with 4 Fermi points leads to the following relations involving the correlation exponent $`K_\rho `$:

$$\frac{\pi v_\rho }{4K_{\rho 1}}=\frac{1}{\kappa n^2},D_c=\frac{2v_\rho K_{\rho 2}}{\pi }.$$
(8)
Here, the subscript 1 or 2 in $`K_\rho `$ is due to the fact that, in finite systems, when $`K_\rho `$ is calculated using these expressions the results differ. In the above equation $`v_\rho `$ is the charge velocity, $`\kappa `$ is the compressibility and $`D_c`$ is the Drude weight. In finite systems these quantities can be calculated as:

$$E(K=2\pi /L)E(K=0)=\frac{2\pi }{L}v_\rho .$$
(9)
$$\frac{1}{\kappa n^2}=L\frac{E(N+2)+E(N2)2E(N)}{4}.$$
(10)
$$D_c=\frac{L}{2}\frac{^2E_0(L,\mathrm{\Phi })}{\mathrm{\Phi }^2}|_{\mathrm{\Phi }=\mathrm{\Phi }_0},$$
(11)
where $`E(K)`$ is the energy of the lowest singlet with total wave vector $`K`$, $`E(L,N)`$ is the ground state energy for length $`L`$ and $`N`$ particles, and $`E_0(L,\mathrm{\Phi })`$ is $`E(L,L)`$ in presence of a flux $`\mathrm{\Phi }h/(2\pi e)`$ threading the ring. Unless otherwise stated, the boundary conditions correspond to the “closed shell” ones (those which lead to the minimum energy): $`\mathrm{\Phi }=0`$ $`(\pi )`$ for $`N=2n`$ with $`N`$ odd (even).

The above equations lead to two independent ways of calculating $`K_\rho `$. A third possibility uses the geometric mean $`K_{\rho 3}=\sqrt{K_{\rho 1}K_{\rho 2}}`$. In $`K_{\rho 3}`$ the charge velocity does not enter, and usually it leads to a more accurate result. The consistency of the three results in the thermodynamic limit is a test on the validity of the Luttinger liquid description, with gapless charge excitations. In fact, when the $`K_{\rho i}`$ extrapolated to the thermodynamic limit start to deviate from each other one has a strong indication of a metal-insulator transition.physc  For example, in the model with correlated hopping, the point where the $`K_{\rho i}`$ start to deviate agrees with the jump in the charge Berry phase which corresponds to this transition.topo ; physc

In Fig. 3 we show the evolution of $`K_{\rho i}`$ as $`U`$ increases, for $`t^{}=2.5`$. Clearly, for $`U=10`$ the extrapolated $`K_\rho `$ are inconsistent and the system is in the insulating phase. The metal-insulator transition seems to be near $`U/t=6`$, where $`K_\rho 1/2`$. For lower values of $`U`$, $`K_\rho `$ increases, which indicates that superconducting correlations are the dominant ones inside the metallic phase. This is in agreement with previous results.fab ; kuro

## IV The charge transition

In absence of disorder, the Drude weight $`D_c`$ defined in the previous section is an indicator of the metal-insulator transition. In particular, in the thermodynamic limit it should go to zero in the insulating phase.kohn  In recent years, Resta proposed to use as an alternative a localization indicator $`z_L`$.resta  However, a simple symmetry argument shows that this expression gives an incorrect result for periodic systems with non integer number of particles per unit cell $`n.`$ort1  One of us and Ortiz have generalized this concept for correlated systems with rational $`n`$,ort1 ; ort2  following a corresponding generalization for the charge Berry phase.epl  In the present case, with $`n=1`$ one has

$$z_L=|g|e^{i\frac{2\pi }{L}_{j\sigma }jn_{j\sigma }}|g|.$$
(12)
and $`z_L0`$ $`(1)`$ for a metal (insulator) in the thermodynamic limit. Note that the operator entering Eq. (12) is a displacement operator in momentum space. Then, for an extended system with a well defined Fermi surface this operator shifts the Fermi surface and the scalar product vanishes ($`z_L=0`$). Instead, for an uncorrelated band insulator the operator reproduces the same state and $`z_L=1`$. Other cases with either disorder or correlations were also discussed before.ort1 ; ort2  One advantage of $`z_L`$ over $`D_c`$ is that it can be calculated with DMRG,topo ; ort2  although we are not considering this here.

In Fig. 4 we show the results for $`D_c`$ and $`z_L`$ as a function of $`U`$, for $`t^{}=2.5`$ and $`L=8`$,12. Both quantities vary smoothly with $`U`$. While the results point towards an insulating behavior for $`U>4t^{}=10`$ (in particular $`z_L>0.5`$ and increases with system size) and a metallic behavior for small $`U`$ ($`z_L0`$ and decreases with $`L`$ for $`U<1.75t^{}`$), it is not possible to determine accurately the critical value of $`U`$ for which the transition takes place. For large system sizes there is a level crossing in the ground state, and while for one of the states $`z_L`$ increases with $`L`$, for the other one $`z_L`$ decreases with size. This suggests to associate the crossing point with the metal-insulator transition, which gives $`U_c=1.75t^{}`$.

As showed in Fig. 5, when $`t^{}`$ is increased to $`t^{}=5`$ the values of $`D_c`$ increase and those of $`z_L`$ decrease, suggesting an enlargement of the metallic region. However, from the dependence on $`L`$ of the corresponding quantities no safe conclusions can be drawn about the critical value of $`U`$ at which the transition takes place. For the same ratio $`t^{}=5`$ we have also calculated numerically the charge gap, including DMRG results up to 20 sites, using the expression:

$$\mathrm{\Delta }_c=E(L,N+1)+E(L,N1)2E(L,N).$$
(13)
The results are shown in Fig. LABEL:figgapc together with a linear extrapolation to the thermodynamic limit. Although a straight line in $`1/L`$ fits well the results for all values of $`U`$, the extrapolated $`\mathrm{\Delta }_c`$ becomes negative for $`U6`$, indicating again that finite size effects are important (since $`\mathrm{\Delta }_c`$ should be either zero or positive). Nevertheless, for $`U>10`$ it seems clear that the gap is open.

Unfortunately, the charge Berry phase does not jump at the metal-insulator transition, in contrast to the case of the Hubbard model with correlated hopping.bos ; topo  The study of this transition using $`K_{\rho i},D_c,z_L`$ and $`\mathrm{\Delta }_c`$ as explained above is not enough to lead to a well defined phase boundary. With this information we can draw a tentative phase diagram, presented in Fig. 7, with large error bars for the metal-insulator DI-SS boundary. We also include some points obtained by other authors using larger systems.kuro ; aebi  The boundary of the SDWI determined in section II is also plotted.

## V Summary and discussion

We have studied the phase diagram of the $`tt^{}U`$ model at half filling, using different quantities calculated mainly by numerical diagonalization of finite rings. Unfortunately, this model has large finite size effects in the regime in which there are four Fermi points in the non interacting case ($`t^{}>0.5t`$). This can be checked by calculating correlation functions or other quantities as a function of size $`L`$ in the non interacting limit, either for a ring or with open boundary conditions. Kuroki et al. argue that one should choose system sizes for which the level structure of the different bands in the non interacting case is similar.kuro

The above mentioned difficulties prevented us to obtain quantitatively valid results for the metal-insulator transition. Nevertheless, our calculations of $`K_\rho `$ confirm the dominance of superconducting correlations in the metallic phase found earlier by analyticalfab  and numericalkuro  methods. Our tentative phase diagram also agrees with previous studies.daul ; kuro ; aebi  For the spin transition, on the contrary, our results show the $`1/L^2`$ scaling expected from conformal field theorynom ; nak  and, therefore, are reliable. Moreover, they converge with high precision to the known result in the strong coupling limit up to terms of order $`1/U^2`$. The jump of the spin Berry phase and the equivalent level crossing method have been successful in determining the opening of the spin gap in different SU(2) invariant models,bos ; nak ; nak2 ; topo ; pola ; ih  and its validity has been confirmed by other analytical and numerical methods.bos ; topo  In the present case, we became aware of recent DMRG results for this transition based on extrapolations of the dimer order parameter.tesis  These results are very similar to ours except for a shift to larger $`t^{}`$ by about $`0.7t`$ for $`U5t`$. We believe that this might be due to difficulties in detecting an exponentially small dimerization order parameter or gap using DMRG.

An interesting question is what is the origin of the superconducting correlations in this system, where the only interaction is repulsive. An intuitive picture can be built starting from the strong-coupling limit $`U\mathrm{}`$, where the model is described by the spin Hamiltonian Eq. (3), whose properties are well known.nom  In the dimerized phase, at the Majumdar-Ghosh point $`J^{}=0.5J`$ the ground state consists of nearest-neighbor spin singlets. These electron pairs are static and the system is insulating. However, when $`U`$ is reduced these pairs can overlap and become mobile, behaving similarly to bosons with short range repulsion, for which dominance of singlet superconducting correlations at large distance can be expected.

## Acknowledgments

We thank Liliana Arrachea and Claudio Gazza for many useful discussions. A.A.A. acknowledges the hospitality of ICTP, Trieste, where part of this work was done, and MPI PKS, Dresden, for computer time. This work was sponsored by PICTs 03-06343 and 03-03834 of ANPCyT. We are partially supported by CONICET.


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# Can Modern Nuclear Hamiltonians Tolerate a Bound Tetraneutron?

## Abstract

I show that it does not seem possible to change modern nuclear Hamiltonians to bind a tetraneutron without destroying many other successful predictions of those Hamiltonians. This means that, should a recent experimental claim of a bound tetraneutron be confirmed, our understanding of nuclear forces will have to be significantly changed. I also point out some errors in previous theoretical studies of this problem.

An experimental claim of the existence of a bound tetraneutron cluster (4n) was made last year 4n-exp . Since then a number of theoretical attempts to obtain such bound systems have been made, with the conclusion that nuclear potentials do not bind four neutrons Tim02 ; Ber ; Tim03 . However these studies have been made with simplified Hamiltonians and only approximate solutions of the four-neutron problem. In this paper I use modern realistic nuclear Hamiltonians that provide a good description of nuclei up to $`A=10`$ and accurate Green’s function Monte Carlo (GFMC) calculations to improve this situation. (A list of earlier experimental and theoretical studies, also with generally negative conclusions, may be found in Tim02 ; Ber ; Tim03 .)

A series of papers PPCPW97 ; WPCP00 ; PVW02 , have presented the development of GFMC for calculations of light nuclei (so far up to $`A`$ = 10) using realistic two-nucleon ($`NN`$) and three-nucleon ($`NNN`$) potentials. For a given Hamiltonian, the method obtains ground and low-lying excited state energies with an accuracy of 1—2%. I use this method in the present study; tests similar to those reported in the above papers have verified that the energies reported here have similar accuracies, with two exceptions: 1) when the energies are very close to 0, the error is probably a few 100 keV; and 2) the 4H calculations contain a technical difficulty that might be introducing systematic errors of up to 1 MeV. The reader is refered to PW01  for a review of the nuclear GFMC method or to the previously cited papers for complete details of how the present calculations were made.

By using the Argonne $`v_{18}`$ $`NN`$ potential (AV18) WSS95  and including two- and three-pion exchange $`NNN`$ potentials, a series of model Hamiltonians (the Illinois models) were constructed that reproduce energies for $`A`$ = 3—10 nuclei with rms errors of 0.6—1.0 MeV PPWC01 . The best model, the AV18+Illinois-2 (AV18/IL2) model, is used in the present study.

GFMC starts with a trial wave function, $`\mathrm{\Psi }_T`$, which determines the quantum numbers of the state being computed. For $`p`$-shell nuclei studied in the above references, the Jastrow part of $`\mathrm{\Psi }_T`$ contains four nucleons with an alpha-particle wave function and $`A4`$ nucleons in $`p`$-shell orbitals. This is multiplied by a product of non-central two- and three-particle correlation operators. I use $`\mathrm{\Psi }_T`$ for 4n with the same structure except there are two neutrons in a $`{}_{}{}^{1}S_{0}^{}`$ configuration and two in the $`p`$-shell. The total $`J^\pi `$ of the 4n ground state is assumed to be $`0^+`$. There are two possible symmetry states in the $`p`$-shell using $`LS`$ coupling: 1S and 3P; both are used in these calculations. I could find no $`\mathrm{\Psi }_T`$ that gave a negative energy for 4n using the AV18/IL2 model. GFMC calculations, using propagation to very large imaginary time ($`\tau =1.6`$ MeV-1), also produced positive energies that steadily decreased as the rms radius of the system increased.

In a second study, I added artificial external wells of Woods-Saxon shape to the AV18/IL2 Hamiltonian and used GFMC to find the resulting total energies of the four neutrons. Figure 1 shows results for wells with radii $`R=3`$, 6, and 9 fm (all have diffuseness parameters of 0.65 fm) and varying depth parameter, $`V_0`$. It seems clear that four neutrons become unbound (have positive energy) significantly before the well depth is reduced to zero. Linear fits to the least bound energies for each Woods Saxon radius parameter are also shown; these extrapolate to an energy of +2 MeV when the external well is removed. (These least-bound solutions have large rms radii. A transition from the indicated linear behavior to a steeper linear behavior is observed for deeper wells; this transition is associated with a change to much smaller rms radii solutions. The steeper fits of course extrapolate to much larger positive energies.) This suggests that there might be a 4n resonance near 2 MeV, but since the GFMC calculation with no external well shows no indication of stabilizing at that energy, the resonance, if it exists at all, must be very broad. In any case, the AV18/IL2 model does not produce a bound 4n.

The authors of 4n-exp  suggest that only small modifications of existing nuclear Hamiltonians may be necessary to bind four neutrons. To study this possibility, I made a number of modifications to the AV18/IL2 model. In each case the modification was adjusted to bind 4n with an energy of approximately $`0.5`$ MeV; the consequences of this modification for other nuclei were then computed. Four of the modifications are reported here: long- and moderate-range changes of the $`NN`$ potential in the $`{}_{}{}^{1}S_{0}^{}`$ partial wave; introduction of an additional $`NNN`$ potential that acts only in total isospin $`T=\frac{3}{2}`$ triples; and introduction of a $`NNNN`$ potential that acts only in $`T=2`$ quadruples. In all cases the complete AV18/IL2 Hamiltonian was used with the additional term.

The strong-interaction part of the AV18 $`NN`$ potential consists of one-pion exchange with the generally accepted value of $`f_\pi ^2/4\pi =0.075`$, moderate-range terms that are associated with two-pion exchange but which have phenomenologically adjusted strengths, and a short-ranged completely phenomenological part. The potential is written in terms of operators which can be used to produce the potential for any partial wave. By making correlated changes to the radial parts of the central, $`𝝈_i𝝈_j`$, $`𝝉_i𝝉_j`$, and $`𝝈_i𝝈_j𝝉_i𝝉_j`$ operators, one can change the potential in just the $`S=0,T=1`$ partial waves: $`{}_{}{}^{1}S_{0}^{},^1D_2,^1G_4`$, etc. A corresponding change to the four $`𝐋^2`$ operator terms can cancel the change in the $`{}_{}{}^{1}D_{2}^{}`$ partial wave, leaving a change to basically only the $`{}_{}{}^{1}S_{0}^{}`$ partial wave.

In the first such modification of the AV18, I changed just the two-pion range part of the $`{}_{}{}^{1}S_{0}^{}`$ partial wave, so as to leave the theoretically well established one-pion part unaffected. Increasing this two-pion strength by 4.9% results in a 4n energy of $`0.87`$(3) MeV. (The statistical errors in Monte Carlo computed numbers are shown in parentheses only when they exceed unity in the last quoted digit.) As is shown by the points labeled “mod-$`{}_{}{}^{1}S_{0}^{}`$-$`2\pi `$” in Fig. 2, this changes the $`{}_{}{}^{1}S_{0}^{}`$ phase shifts by 12 over a large energy range and produces a bound dineutron (the energy is $`0.88`$ MeV). These changes far exceed those allowed by modern phase shift analysis. A somewhat smaller change that produces a bound 4n can be made by using the AV1 potential WP02  in the $`{}_{}{}^{1}S_{0}^{}`$ partial wave (and AV18 in the other partial waves); this results in a 4n energy of $`0.52`$ MeV and about a 50% smaller change in the $`{}_{}{}^{1}S_{0}^{}`$ phase shifts (the points labeled “mod-$`{}_{}{}^{1}S_{0}^{}`$-AV1” in the figure). However again 2n is bound, this time with an energy of $`0.42`$ MeV. Note that the one-pion-range part of the potential is also changed in mod-$`{}_{}{}^{1}S_{0}^{}`$-AV1. These 2n and 4n bound states are quite diffuse; the rms radii are respectively 2.8 and 3.6 fm for the two 2n cases and 7.3 and 10.3 fm for the 4n. The 4n pair distributions have a peak containing about two pairs with a structure close to that of the 2n pair distribution and a long tail. Thus the 4n looks like two widely separated dineutrons.

As noted, these modifications of the $`{}_{}{}^{1}S_{0}^{}`$ potential to produce minimally bound tetraneutrons also produce dineutrons with about the same binding energies; thus they are physically unacceptable modifications. Figure 3 shows that they also introduce large changes to the binding energies of other nuclei; for example 3H is $``$50% overbound and 5H is stable or almost stable against breakup into 3H+n+n as opposed to being a resonance in that channel 5Hexp . Also six and eight neutrons form bound systems, although three and five do not..

The authors of Refs. Tim02 ; Ber ; Tim03  concluded that the non-realistic Volkov potentials Volkov  do not bind 4n. However these potentials do have bound dineutrons and the above results suggest that they thus might bind 4n. To study this I made calculations using the first four Volkov potentials in all partial waves and no $`NNN`$ potential. These potentials indeed do bind 4n with energies of $`0.91`$, $`1.04`$, $`0.47`$ and $`0.71`$ MeV while the 2n energies are $`0.56`$, $`0.60`$, $`0.35`$, and $`0.42`$ MeV, respectively. The rms radii of the 4n systems are all about 11.5 fm, which may explain why these bound states were not discovered in Refs. Tim02 ; Ber ; Tim03 . The variational energies for 4n with modifications to the AV18/IL2 Hamiltonian are positive; that is, only with GFMC improvement does the system become bound. However for the simpler Volkov potentials, the $`\mathrm{\Psi }_T`$ already give negative energies and the GFMC just improves these energies.

It must be emphasized that these bound 4n results do not at all support an experimentally bound 4n. The more than 35-year old Volkov potentials are not realistic; they produce bound 2n, with the same binding energies as their deuterons; they have no tensor or $`LS`$ terms; and they can not reproduce modern phase shift analyzes in any partial wave. The one thing in their favor is that, by having a space-exchange component, they introduce some saturation in $`p`$-shell nuclear binding energies; however with just one radial form they are even simpler than the space-exchange AVX introduced in Ref WP02 .

The above results show that it is not possible to bind 4n by modifying the $`{}_{}{}^{1}S_{0}^{}`$ potential without severely disrupting other nuclear properties. The next $`NN`$ possibility is the $`{}_{}{}^{3}P_{J}^{}`$ channel. The net effect of these is a small repulsion in neutron systems. Setting this term to zero had very little effect on 4n; one would have to introduce significant attraction to bind 4n and then again many other nuclear properties would be unrealistically changed.

It has been suggested that modifications to the $`NNN`$ or $`NNNN`$ potentials, which are experimentally much less constrained than the $`NN`$ potential, could be used to bind 4n. Timofeyuk added a central $`NNNN`$ potential to bind 4n, but found that it resulted in 4He being bound by about 100 MeV Tim02 ; Tim03 . However, as she suggests, one should try less disruptive things. A $`NNN`$ potential that acts only in $`T=\frac{3}{2}`$ triples would have the same effect on 4n as one with no isospin dependence, but no effect on 3H and 4He because the contain only $`T=\frac{1}{2}`$ triples. A $`NNNN`$ $`T=2`$ potential would also not effect 5He and 6Li.

To study such possibilities, I added potentials of the forms

$`V_{ijk}(T=\frac{3}{2})`$ $`=`$ $`V_3{\displaystyle \underset{cyclic}{}}[Y(r_{ij})Y(r_{jk})]P(T=\frac{3}{2}),`$
$`V_{ijkl}(T=2)`$ $`=`$ $`V_4{\displaystyle \underset{cyclic}{}}[Y(r_{ij})Y(r_{jk})Y(r_{kl})]P(T=2),`$
$`Y(r)`$ $`=`$ $`{\displaystyle \frac{e^{m_\pi r}}{m_\pi r}}[1e^{(m_\pi r)^2}]^2,`$
to the AV18/IL2 Hamiltonian. Here $`m_\pi `$ is the pion mass, the $`P`$ are projectors onto the indicated isospin states, and $`V_3`$ and $`V_4`$ were chosen to produce 4n with $`0.5`$ MeV energy. These forms have the longest range that is possible from strong interactions; the cutoff makes the radial forms peak at 1.55 fm. Using more confined radial forms only increases the problems reported below.

It turns out that the couplings must be quite large to produce the minimally bound 4n: $`V_3=440`$ and $`V_4=4750`$ MeV, which result in 4n energies of -0.60(5) and -0.55(6) MeV. This can be understood as follows. If the $`NN`$ potential is used to bind 4n, the pairs can sequentially come close enough to feel the attraction; this allows the four neutrons to be in a diffuse, large radius, distribution. However a $`NNN`$ potential requires three neutrons to simultaneously be relatively close and thus the density of the system must be much higher. Indeed the rms radii of the 4n for the $`V_{ijk}(T=\frac{3}{2})`$ case is only 1.88 fm, while that for $`V_{ijkl}(T=2)`$ is 1.61 fm. Such small radii result in kinetic energies that are an order of magnitude more than those for the 4n systems bound by modified $`{}_{}{}^{1}S_{0}^{}`$ potentials; for the $`V_{ijk}(T=\frac{3}{2})`$ case the expectation value of the kinetic energy is $``$87 MeV, while those of the $`NN`$ and $`NNN`$ potentials are -49 and -38 MeV, respectively. (As is discussed in Ref. PPCPW97 , GFMC directly computes only $`H`$; other expectation values involve extrapolations. Here I have reported the extrapolated potential values and subtracted these from $`H`$ to get the kinetic energy.)

The very large coupling constants for the $`V_{ijk}(T=\frac{3}{2})`$ and $`V_{ijkl}(T=2)`$ potentials mean that they have a large, even catastrophic, effect on any nuclear system in which they can act. This is shown in Fig. 4; for example $`V_{ijk}(T=\frac{3}{2})`$ doubles the binding energy of 6Li and triples that of 6He, while $`V_{ijkl}(T=2)`$, which can have no effect on 6Li, quadruples the binding energy of 6He. As noted before both of these potentials have no effect on 4He. Both potentials make 5H stable by more than 25 MeV against 3H+n+n. However the most dramatic result of these potentials is that every investigated pure neutron system with $`A>4`$ is extremely bound and in fact is the most stable “nucleus” of that A. For $`V_{ijk}(T=\frac{3}{2})`$ the energies are -62, -220, and -650 MeV respectively for $`A=5,6,8`$, while for $`V_{ijkl}(T=2)`$ they are -358, -1370, and -6690 MeV.

These enormous bindings indicate that matter will collapse with such potentials. This is to be expected for purely attractive many-nucleon potentials. One should add a shorter-ranged stronger repulsion to obtain saturation. Such a repulsion might improve the results for $`A6`$ nuclei. I attempted to study this by using a repulsive term with Yukawa radial forms of range $`2m_\pi `$. However, in order to get any appreciable effect on 6He, the repulsive coupling has to be made quite large; this then requires at least a doubling of the attraction to still bind 4n; this results in potentials that are so strong that the GFMC starts to become unreliable. The apparent impossibility of correcting the $`A=6`$ results by such a term may also be seen from the rms radii of the 4n reported above; they are smaller than the experimental value for 6Li and reasonable 6He radii. Thus a short-ranged repulsion that still leaves the 4n bound will certainly result in $`A=6`$ nuclei with too small rms radii.

In all of these cases I have made isospin-conserving modifications to the AV18/IL2 Hamiltonian; thus there have been $`T=1`$ additions to the $`NN`$ potential, or a $`T=\frac{3}{2}`$ addition to the $`NNN`$ potential, or a $`T=2`$ addition to the $`NNNN`$ potential. It might be objected that the modifications should have been made only for nn pairs or nnn triples or nnnn quadruples since the nuclear force is least well determined for such systems. Such changes would mean much larger charge-symmetry breaking and charge-independence breaking potentials than are presently accepted. But even so, the changes to the $`NN`$ force, if limited to just nn pairs, would still bind two neutrons which would change the experimental scattering length from $`18`$ fm to a positive value. Such a nn potential would still bind 6n and 8n. I estimate that it would still increase the binding of 3H by 3 MeV while it would have no effect on 3He. Thus the Nolen-Schiffer energy for the $`A=3`$ system would be some five times too large. Many of the devastating effects shown in Fig. 4 would similarly persist even if the potentials were limited to nnn triples or nnnn quadruples.

In conclusion, should the results of Ref. 4n-exp  be confirmed, our current very successful understanding of nuclear forces would have to be severely modified in ways that, at least to me, are not at all obvious.

###### Acknowledgements.

I thank R. B. Wiringa for many useful suggestions during the course of this work, especially concerning modifications to the AV18 potential; I also thank V. R. Pandharipande for a critical reading of an early version of the manuscript. The calculations were made possible by generous grants of time on the Chiba City Linux cluster of the Mathematics and Computer Science Division, and friendly-user access to the Jazz Linux cluster of the Laboratory Computing Resource Center, both at Argonne National Laboratory. This work is supported by the U. S. Department of Energy, Nuclear Physics Division, under contract No. W-31-109-ENG-38.


text:
# References

Extended Planck Scale

F. I. Cooperstock

Department of Physics and Astronomy, University of Victoria

P.O. Box 3055, Victoria, B.C. V8W 3P6 (Canada)
V. Faraoni

Physics Department, University of Northern British Columbia
3333 University Way, Prince George, B.C. V2N 4Z9 (Canada)

e-mail addresses: cooperstock@phys.uvic.ca, vfaraoni@unbc.ca

## Abstract

Traditional derivations of the Planck mass ignore the role of charge and spin in general relativity. From the Kerr-Newman null surface and horizon radii, quantized charge and spin dependence are introduced in an extended Planck scale of mass. Spectra emerge with selection rules dependent upon the choice of Kerr-Newman radius to link with the Compton wavelength. The appearance of the fine structure constant suggests the possibility of a variation in time of the extended Planck mass, which may be much larger than the variation in the traditional one. There is a suggestion of a connection with the $`\alpha `$ value governing high-energy radiation in Z-boson production and decay.

PACS numbers: 04.60.-m, 04.20.Cv

Different arguments have led researchers to a measure of the scale at which gravity must necessarily mesh with quantum theory, the Planck scale. The most common approach is to form a combination of the gravitational constant $`G`$, the reduced Planck constant $`\mathrm{}`$, and the speed of light $`c`$ that has the dimension of mass and label it the Planck mass $`m_p`$

$$m_p=\sqrt{\frac{\mathrm{}c}{G}}2.210^5\text{g}$$
(1)
or, equivalently, one can consider the Planck length $`l_p=\sqrt{G\mathrm{}/c^3}1.610^{33}`$ cm, the Planck time $`t_p=l_p/c5.410^{44}`$ s, or the Planck energy $`E_p=m_pc^21.310^{19}`$ GeV.

However, this approach does not distinguish between Newtonian gravity and general relativity, the preferred relativistic theory of gravity. A more illuminating argument reflecting both the quantum scale and the role of general relativity derives from equating the Compton wavelength of a particle of mass $`m`$, namely $`\lambda _C=\mathrm{}/mc`$, with its gravitational radius $`r_S=2Gm/c^2`$, the radius of its event horizon as found from the Schwarzschild metric. This gives the same result apart from a factor $`1/\sqrt{2}`$. In following this procedure, what is made transparent is that the “Planck particle” so derived is without spin or charge. However, spin and charge are the fundamental quantized aspects of matter. To exclude them is to ignore the important couplings that spin and electromagnetism have to gravitation. Therefore to be general, we consider what effect their consideration has on what we now designate as the extended Planck (henceforth referred to as “plex”) scale. In place of the spinless neutral Schwarzschild particle, we consider a particle endowed with spin and charge, again within the context of general relativity. The metric for a body of mass $`m`$, charge $`q`$ and angular momentum per unit mass $`a`$ is the Kerr-Newman metric (with $`c=G=1`$)

$$ds^2=\frac{sin^2\theta }{\rho ^2}\left[\left(r^2+a^2\right)d\varphi adt\right]^2\frac{D}{\rho ^2}\left[dta\mathrm{sin}^2\theta d\varphi \right]^2+\frac{\rho ^2}{D}dr^2+\rho ^2d\theta ^2,$$
(2)
where

$$Dr^22mr+a^2+q^2,\rho ^2r^2+a^2\mathrm{cos}^2\theta .$$
(3)
The new gravitational radius is (we now restore the $`c`$ and $`G`$)

$$r_+=\frac{G}{c^2}\left(m+\sqrt{m^2\frac{q^2}{G}\frac{c^2}{G^2}a^2}\right).$$
(4)
However, with spin and charge added, there is scope to focus on the other significant radius, the radius of the“null surface” $`r_{}`$ with the negative sign in front of the square root

$$r_{}=\frac{G}{c^2}\left(m\sqrt{m^2\frac{q^2}{G}\frac{c^2}{G^2}a^2}\right).$$
(5)
Since we are dealing with the quantum domain, we quantize the charge in units of the charge $`e`$ of the electron and the angular momentum in units of the fundamental quantum of angular momentum $`\mathrm{}`$, with respective quantum numbers $`N`$ and $`s`$:

$$q=Ne,a=s\frac{\mathrm{}}{m}.$$
(6)
(Note that the $`m`$ appears again through the spin.) When one sets the Kerr-Newman event horizon (eq. (4)) and null surface (eq. (5)) radii of the particles equal to their Compton wavelengths, and substitutes the quantized charge and spin from eq. (6), one has

$$\frac{\mathrm{}}{mc}=\frac{G}{c^2}\left(m\pm \sqrt{m^2\frac{N^2e^2}{G}\frac{c^2\mathrm{}^2s^2}{G^2m^2}}\right).$$
(7)
At this point in the nascent state of development of the subject, it is unclear whether it is $`r_+`$ or $`r_{}`$ that should be the length scale to connect with the Compton wavelength in the quantum domain or indeed, if both values have a role to play. Accordingly, in what follows, both possibilities will be investigated. Solving for $`m`$, one finds that the mass which we now refer to as the extended Planck mass $`m_{plex}`$ is

$$m_{plex}=m_{pl}\sqrt{\frac{2(1+s^2)}{2\alpha N^2}},$$
(8)
for both cases, where $`\alpha e^2/\mathrm{}c1/137`$ is the fine structure constant and henceforth we use the subscript notation “pl” to designate the standard Planck mass with the $`1/\sqrt{2}`$ factor included, $`m_{pl}\sqrt{\mathrm{}c/(2G)}=m_p/\sqrt{2}`$. By eq. (8), the presence of either spin or charge leads to an increase in the value of $`m_{plex}`$ as compared to the traditional $`m_{pl}`$. Moreover, the presence of the fine structure constant in eq. (8) provides an additional source of interest, given the current focus upon its apparent slow variation in time -.

Following recent claims - that the value of the fine structure constant underwent changes during the last half of the history of the universe, we focus on the possibility that $`\alpha `$ could have had a considerably different value in the still more distant past. Although rather unorthodox in the low-energy regime, this idea appears quite naturally in the context of renormalization, in which the coupling “constants” are actually running couplings. In the standard model, the early universe expands and cools precipitously in its very first instants when it emerges from the big bang, and the energy scale drops substantially, allowing for significant variations in the values of the running couplings.

It has been claimed that if the fine structure “constant” changes at all, a change in $`c`$ rather than $`e`$ is responsible as a change in $`e`$ would violate the laws of black hole thermodynamics . A time-varying $`\alpha `$ can be accomodated in the context of varying speed of light cosmologies, of which many proposals have appeared recently - (see however the criticism in Ref. ). While the reported variation of $`\alpha `$ over the last $`10^{10}`$ years is minute (of the order of $`10^5`$ -) and the variation of fundamental constants is restricted by primordial nucleosynthesis, it is quite conceivable that more radical changes could have occurred earlier in the history of the universe. Although the current evidence points to a small increase in $`\alpha `$ as we go forward in time over the time scale thus far surveyed, the essential point is that there is variation and this variation could have been one of decrease from a larger value at a still earlier time. To fix our ideas, suppose that $`N=5`$ and $`s`$ is of order unity. Then, if at sometime in the past, $`\alpha `$ assumed a value close to $`810^2`$ (approximately one order of magnitude larger than its present value), the value of the extended Planck mass $`m_{plex}`$ would have been many orders of magnitude larger than its present-day value, regardless of the value of the quantum number $`s`$ (larger values of $`N`$ lead to large effects for smaller variations of $`\alpha `$). By contrast, if this change in the value of $`\alpha `$ was due to the time variation of $`c`$, the change in the traditional Planck mass $`m_{pl}`$ instead would be relatively insignificant. Since there has been some debate as to whether it is a variation in $`e`$ or in $`c`$ that has been responsible for the observed change in $`\alpha `$, we point out that the effects in the two cases upon the value of $`m_{plex}`$ are different. If it is $`e`$ that varies, this appears only in $`\alpha `$ in $`m_{plex}`$ whereas if it is $`c`$ that is responsible, this change affects another part of the $`m_{plex}`$ expression as well.

Extremal values are generally useful to gain insight and hence it is perhaps worth noting that the critical upper-limit $`N`$ value in eq. (8) is $`N=16`$ for the present $`\alpha `$ value of 1/137.036. With this $`N`$ value, the extended Planck scale becomes infinite for an $`\alpha `$ value of 1/128. Interestingly, the $`\alpha `$ value governing high-energy radiation in Z-boson production and decay has been measured to be 1/127.934, suggesting that there really may be some connection between fundamental constants and integers (recalling the history of theorizing about the number 137).

It is to be noted that the scope for the extension of the Planck scale is severely limited if one were to be restricted by the choice of the event horizon radius eq. (4) as opposed to the null surface radius eq. (5). From eq. (7) with the positive sign in front of the square root, one finds the inequality

$$\frac{\mathrm{}}{mc}\frac{Gm}{c^2}0$$
(9)
and hence, with eq. (8)

$$m_{pl}m_{plex}\sqrt{2}m_{pl}$$
(10)
These conditions in conjunction with eq. (8) place the following restrictions on the allowed spin and charge quanta:

$$s^2+N^2\alpha 1,N^2\alpha <2,$$
(11)
Thus, the allowed values of $`s`$ and $`N`$ for $`\alpha =1/137`$ are

a) for $`s=0`$, $`N11`$

b) for $`s=1/2`$, $`N10`$

c) for $`s=1`$, $`N=0`$. Note that spin two is not allowed in this case and this might evoke some surprise as the graviton is seen as a spin two boson. However the extended Planck mass, as the traditional Planck mass, is very large whereas the graviton mass is zero to a very high level of accuracy ($`m_{graviton}<10^{59}`$ g). They are very different concepts.

Given the new extended approach, it is natural to introduce an extended Planck charge and a Planck spin. These quantities could be defined by assuming that the “Planck particle” considered is an extremal black hole, i.e. one defined by

$$m^2=\frac{q^2}{G}+\frac{c^2}{G^2}a^2$$
(12)
(corresponding to the equality in (11)) that is maximally charged ($`s=0`$, $`q=q_{max}`$) or maximally rotating ($`q=0`$, $`s=s_{max}`$). These requirements yield the extended Planck quantities

$$q_{plex}=\frac{e}{\sqrt{\alpha }}11.7e,s_{plex}=1$$
(13)
(corresponding to the Planck angular momentum $`L_{plex}=\mathrm{}`$ and now allowing for non-integral $`N`$). While $`q_{plex}`$ is large but not extraordinarily so, $`L_{plex}`$ is rather ordinary on the scale of particles familiar at an energy much lower than the Planck scale. This is the reason why the inclusion of charge and spin does not appreciably change the value of the extended Planck mass $`m_{plex}`$ with respect to $`m_{pl}`$ of the spinless, neutral case, if one assumes that $`\alpha `$ does not vary. (See, however, below where the null surface radius is used to relate to the Compton wavelength.)

According to the third law of black hole thermodynamics, an extremal black hole corresponds to zero absolute temperature, and is an unattainable state. If the third law survives in the Planck regime, the values of $`N`$ and $`s`$ are even further restricted, and the first of (11) should read as a strict inequality.

If one considers instead the null surface of radius $`r_{}`$ defined by eqs. (5) and (8) the inequalities

$$s^2+N^2\alpha 1,N^2\alpha <2$$
(14)
follow.

In this case, the allowed values of $`s`$ and $`N`$ for $`\alpha =1/137`$ are,

a) for $`s=0`$, $`12N16`$

b) for $`s=1/2`$, $`11N16`$

c) for $`s=1`$, $`0N16`$

d) for $`s=2`$, $`0N16`$

In this case, spin two is readily allowed.

Particle masses get renormalized and hence behave like running couplings. Perhaps this is the case as well for the extended Planck mass although this is speculation in the absence of a renormalizable theory of quantum gravity. Perhaps what we have in the substance of the extended Planck mass is a semi- classical analogue of renormalization.

Acknowledgments: This work was supported in part by a grant from the Natural Sciences and Engineering Research Council of Canada.