# Paramagnetic metal-insulator transition in the 2D Hubbard model

## Abstract

We study the transition from paramagnetic metal to paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model at half-filling. Working at the moderately high temperature $`T=0.33t`$, where the spin correlation length has dropped to $`<1.5`$ lattice spacings, and scanning the interaction strength $`U`$ we observe an unambiguous metal-insulator transition with onset at $`U_c4t`$. In the metallic phase there are no indications for any ‘correlation narrowing’ of the band width, nor for any decrease of spectral weight at the Fermi energy. The Mott-Hubbard gap opens gradually with $`U`$ and is accompanied by the formation of side bands near the Fermi energy.

Recently there has been renewed interest in the Mott-Hubbard metal-insulator transition as a function of the interaction strength in narrow-band systems. At low temperatures the metal-insulator transition is usually ‘masked’ by ordering phenomena such as antiferromagnetism or possibly orbital ordering. The insulating phase then is present even for infinitesimal interaction strength and can be explained in a simple one-particle picture in that ordering leads to a back-folding of the Brillouin zone and thus turns a half-filled band in the extended zone into a completely filled one in the reduced Brillouin one. This is no longer the case above the ordering temperature. In that sense the high-temperature behavior is more interesting, because it represents a pure correlation effect.   
Motivated by these considerations we have performed a Quantum Monte Carlo (QMC) study of the 2D Hubbard model on the square lattice at elevated temperature, $`T`$$`=`$$`0.33t`$. While this temperature still is relatively small compared to the bandwidth $`W`$$`=`$$`8t`$ or ‘typical’ values of $`U`$, it is relatively large on the scale of the exchange constant $`J`$$`=`$$`4t^2/U`$, so that longer-ranged antiferromagnetic correlations essentially cease to exist. The spin correlation length is $`<1.5`$ lattice spacings for all $`U`$ under consideration (see Figure 1) and thus significantly smaller than the system size (at least $`8\times 8`$). This excludes ‘finite-size gaps’ which typically occur when the magnetic correlation length becomes comparable to the system size. One might thus expect that the results obtained in this study are quite representative for a correlated electron system above the ordering temperature. We present data for the single particle spectral function and the dynamical spin and density correlation function. The data clearly show a metal-insulator transition as a function of increasing $`U`$, which sets in at the value $`U`$$`=`$$`4t`$, i.e. 50% of the noninteracting bandwidth. The Mott-Hubbard gap opens gradually as $`U`$ increases, and the transition is accompanied by a rather discontinuous change of the band structure. On the other hand, we see no indication of a gradual ‘band narrowing’ or a vanishing of the quasiparticle weight throughout the metallic phase. Most spectacularly perhaps, the transition is accompanied by the formation of well-defined collective modes in the spin and charge response functions.

To begin with, Figure 2 shows the single particle spectral function $`A(𝒌,\omega )`$ for small $`U/t3`$. For these small interaction strengths $`A(𝒌,\omega )`$ is almost completely consistent with a noninteracting electron system. In particular, there is no distinguishable ‘correlation narrowing’ of the bandwidth, nor is there any appreciable reduction of the spectral weight in the peaks near the Fermi energy. The main effect of $`U`$ is an increased width of the peaks, which usually is more pronounced at higher excitation energies, and thus can be understood as a kind of Landau damping. For the trivial case, $`U`$$`=`$$`0`$, the spectra give a feeling for the ‘intrinsic MaxEnt broadening’ due to inaccuracies of the MaxEnt procedure. The bandwidth between $`(0,0)`$ and $`(\pi ,\pi )`$, however, remains unaffected at $`8t`$. To be more precise, we have computed the ‘average excitation energy’, i.e. the ratio of first and zeroth moment, for the electron removal spectrum at $`(0,0)`$ and the electron addition spectrum at $`(\pi ,\pi )`$. Taking the difference of these two average energies to obtain an ‘effective bandwidth’ $`\overline{W}`$ gives the values $`\overline{W}`$$`=`$$`8.02`$, $`8.04`$, $`8.14`$ and $`8.34`$ for $`U/t=0,1,2,3`$. The width of the distribution of spectral weight thus even increases slightly with $`U`$. The probability for a doubly occupied site, $`\overline{d}`$$`=`$$`n_in_i`$, decreases quite strongly with $`U/t`$: we find $`0.250,0.222,0.194,`$ and $`0.168`$ for $`U/t=0,1,2,3`$. Using $`\overline{d}`$ to compute the Gutzwiller renormalization factor for the bandwidth, $`\gamma =8(12\overline{d})\overline{d}`$, we obtain the estimates $`W_{Gutzwiller}`$$`=`$$`8.0,7.90,7.60`$ and $`7.14`$. The numerical data are quite obviously not consistent with this.   
The free electron form of $`A(𝒌,\omega )`$ changes appreciably only as we reach $`U`$$`=`$$`4t`$ (Figure 3a). While the most intense ‘peaks’ still can be fitted roughly by a standard

cosine band with undiminished bandwidth $`8t`$, there now appears some additional fine structure in the spectra. First, faint bands with weak intensity form close to the Fermi energy (they can be seen most clearly at energies $`\omega =\pm 2t`$ for $`(0,0)`$ and $`(\pi ,\pi )`$), and also a flat low-intensity band at $`\omega `$$`=`$$`\pm 4t`$ appears. The topmost and lowermost parts of the original cosine band now appear to be split, which increases the total bandwidth to $`10t`$. Secondly, and most spectacularly, the large low-energy peaks around $`(\pi ,0)`$ now show an unambiguous splitting. The peak at $`(\pi /2,\pi /2)`$ on the other hand is rather broad, which may indicate a tendency towards splitting, but it still has its maximum right at $`E_F`$.   
Inspection of the further development of $`A(𝒌,\omega )`$ for larger $`U`$ (Figures 3b,c) shows that what actually happens at $`U`$$`=`$$`4t`$ is the formation of a total of $`4`$ ‘bands’. There are two weak bands with a width of $`2t`$ which form the first ionization/affinity states, and two essentially dispersionless bands at higher energy. Increasing $`U`$ makes this $`4`$-band structure more and more obvious and increases the Mott-Hubbard gap. Apart from a more or less rigid shift the dispersion of each of the $`4`$ bands remains unaffected by the increase of $`U`$. Let us stress that none of the $`4`$ bands show any indication of antiferromagnetic symmetry, i.e. symmetry under the exchange $`𝒌𝒌+(\pi ,\pi )`$. This is (in addition to the short spin correlation length) further evidence that the opening of the gap is unrelated to antiferromagnetic broken symmetry. Figure 4 shows the spectra at $`(\pi ,0)`$ and $`(\pi /2,\pi /2)`$ for different system sizes. The gap width (defined e.g. as distance between the two maxima next to $`E_F`$) is independent of system size, which demonstrates that due to the short spin correlation length finite-size effects are negligible already at $`L`$$`=`$$`8`$. Independent of the system size, the gap is slightly

smaller at $`(\pi /2,\pi /2)`$. The single particle spectrum thus shows that different portions on the Fermi surface react differently to the increasing $`U`$. Interpreting the splitting of the peaks at $`(\pi ,0)`$ as the first signature of the Mott-Hubbard gap, the data therefore suggest that the Mott-Hubbard gap does not open uniformly over the whole Fermi surface but gradually in different sections of the Fermi surface. This is actually quite reminiscent of the ‘pseudo gap’ phenomenology in cuprate superconductors. The initial opening of the Mott-Hubbard gap at $`(\pi ,0)`$ suggests to draw a parallel to the ‘patch model’ of Furukawa and Rice. These authors explained the pseudogap in cuprate superconductors by enhanced scattering between ‘patches’ of momenta around van-Hove singularities (vHs) at $`(\pi ,0)`$. In the model of Furukawa and Rice the kinetic energy was augmented by a $`2^{nd}`$-nearest neighbor hopping integral $`t^{}`$, so as to shift the vHs below the half-filled Fermi surface. The vHs therefore is right at the Fermi energy only for finite doping. In the absence of $`t^{}`$, as in the present case, the vHs is right at $`E_F`$ for half-filling. Since the vHs is still at $`(\pi ,0)`$, the theory of Furukawa and Rice may still be applicable and would then nicely explain the initial opening of the gap at $`(\pi ,0)`$.

We turn to the dynamical spin correlation function (SCF) and density correlation function (DCF), which are shown in Figure 5. For the small value $`U`$$`=`$$`2t`$ SCF and DCF look nearly identical, and show the broad continua expected for a nearly-free electron system. At $`U`$$`=`$$`4t`$, on the other hand, the shape of SCF and DCF indicates that despite the relatively free-electron like shape of $`A(𝒌,\omega )`$ the system is actually already very far from a free electron system: the SCF shows only low energetic peaks, which roughly resemble the spin wave dispersion of the insulator. The spectral weight, however, while being peaked at $`(\pi ,\pi )`$, is much more uniform along this ‘spin wave’ branch than for the insulator, consistent with the spin correlation length of $`<2`$ lattice spacings. Despite the short correlation length we thus have a quite well-defined collective spin excitation mode. This mode is sharp and well-defined even for the smallest wave vectors possible in our cluster, e.g. at $`(\pi /4,0)`$. This is clear evidence that this mode is unrelated to even short range antiferromagnetic correlations, because in this case the wavelength, $`\lambda `$$`=`$$`8`$, exceeds the spin correlation length by more than a factor of $`4`$. The long wavelength would suggest that this is actually a hydrodynamic mode - in this case, however, it is quite remarkable that this excitation is apparently ‘continuously connected’ to the short wavelength excitations at $`(\pi ,\pi )`$.   
At the transition, $`U`$$`=`$$`4t`$, the density correlation function shows another spectacular feature, namely the total absence of any low energy spectral weight at or near the Fermi surface nesting vector $`(\pi ,\pi )`$ \- rather, there is now a broad band of intense spectral weight whose center of gravity can be fitted remarkably well by a simple cosine-band of total width $`8t`$ and minimum at $`(0,0)`$. Again,

this shows that the system is already very far from any single-particle physics. Near $`(\pi ,\pi )`$ the band in the DCF has some ‘tails’ towards lower energy, but otherwise the relative sharpness of the band suggests that this is another (and very different) collective excitation as compared to the spin mode. As $`U`$ increases the band is shifted to higher energy and its width decreases. We note that the very different behavior of the spin and density correlation function and even the cosine-band like shape of the DCF itself are quite reminiscent of results for the doped Mott-Hubbard insulator at higher $`U`$.   
Summarizing the data on the correlation functions it seems that the hallmark of the transition to the insulating state is the emerging of relatively well-defined collective modes in the spin and density correlation function. The diffuse particle-hole continua, which could be seen in the (nearly identical) spin and density correlation functions at small $`U`$, give way to rather sharp and ‘single particle like’ modes at larger $`U`$. It is tempting to speculate that scattering of the electrons from these two different collective modes may actually be responsible for the $`4`$-band structure observed in the single-particle spectrum: scattering from the spin mode might produce the two low energy bands and ultimately be responsible for the opening of the Mott-Hubbard gap (which initially is rather a ‘d-wave pseudogap’ that opens only in certain parts of the Fermi surface), whereas scattering from the charge-mode may produce the two high-energy bands.   
To conclude, we turn to a comparison with the $`d\mathrm{}`$ limit or dynamical mean-field calculations. Georges at al. have thereby developed a scenario where the metal insulator transition is preceded by a transfer of spectral weight from the region around the Fermi energy to precursors of the Hubbard bands. In the spectral density, the metal-insulator transition occurs via the disappearance of a ‘Kondo resonance’-like peak, which is in the center of a preformed gap - the Mott-Hubbard gap thus jumps discontinuously from zero to a value of order $`U`$. Our data do not show much similarity with this scenario. Neither is there any appreciable decrease of the spectral weight in the peaks at the Fermi energy, nor is there any indication of a preformed gap, nor is there any discontinuity of the gap when it opens.   
More recently, the scenario put forward by Georges at al. has met some criticism. Kehrein has recently argued that under the assumption of Fermi liquid behavior in the metallic phase the scenario of Georges at al. is incorrect even in $`d\mathrm{}`$ One of the alternative scenarios put forward by Kehrein was ‘semimetal-behavior’, where at the transition there is finite spectral weight in any neighborhood of the Fermi surface - which is quite consistent with the pseudogap behavior in our data. A numerical study by Noack and Gebhard where the infinite dimension limit was simulated by a random dispersion has also shown a continuous opeening of the gap.   
In summary, we have performed a QMC study of the paramagnetic metal-insulator transition in the 2D Hubbard model. At moderately high temperature, $`T`$$`=`$$`0.33`$, antiferromagnetic correlations are short ranged and upon increasing $`U`$ our data show a metal-insulator transition. It should be noted, that due to the finite temperature, our data have little or no significance for a hypothetical paramagnetic metal-insulator transition at zero temperature. Equally, we cannot distinguish whether a gap is absent due to a too small $`U`$, or due to a too high temperature. It has to be kept in mind, however, that the hypothetical zero-temperature phase transition in most cases is superseded by ordering phenomena anyway, so that the finite temperature transition observed here is probably the more physically relevant one.   
We then found that the single particle spectrum in the metallic phase looks ‘unusually unusual’, in that despite a significant reduction of charge fluctuations, the only effect of the increasing interaction seems to be an increased broadening of the peaks. There is no indication for any ‘correlation narrowing’ of the bandwidth, or for a decrease of the spectral weight at the Fermi energy. Since we are using a finite mesh of $`𝒌`$-points we cannot rule out an increase of the band mass only in a very small neighborhood of $`E_F`$. A global band narrowing, however, is inconsistent with our data.   
The Mott-Hubbard gap opens continuously, and in fact nonuniformly on the Fermi surface. In the very first stage of gap formation the gap seems to open at $`(\pi ,0)`$, which may suggest a connection with the ‘pseudogap’ in cuprate superconductors, as described by the ‘patch model’ of Furukawa and Rice. There is no preformed gap or any discontinuity in the Hubbard gap. At the transition we observe the formation of surprisingly sharp collective modes in the spin and density response. These appear to be the hallmark of the insulating state, and initially may even drive the gap formation.   
We thank F. Gebhard for helpful comments. This work was supported by DFN Contract No. TK 598-VA/D03, by BMBF (05SB8WWA1), computations were performed at HLRS Stuttgart, LRZ Müchen and HLRZ Jülich.