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arXiv:cond-mat/0210462

Spectral-weight function of the ionic Hubbard model

M. C. Refolio, Sancho, J. M. Lopez, Rubio, J.

Published Oct 21, 2002• 0 citations
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Abstract

The one-electron spectral-weight function of the half-filled ionic Hubbard model is calculated by means of Quantum Monte Carlo. A metallic regimen occurs between two values of the coupling constant (Hubbard U) U1 < U2 . The system is a band insulator below U1, and an increasingly antiferromagnetic (AF) insulator above U2 evolving into a Mott insulator as U tends to infinity . The intermediate regimen which is both AF and dimerized, is caused by a two-peak structure at k = 0,5 pi (the Fermi surface). As U increases both peaks approach each other, overlap, and separate again, the system becoming metallic in the overlap region.

DOI
10.48550/arxiv.cond-mat/0210462

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The one-electron spectral-weight function of the half-filled ionic Hubbard model is calculated by means of Quantum Monte Carlo. A metallic regimen occurs between two values of the coupling constant (Hubbard U) U1 < U2 . The system is a band insulator below U1, and an increasingly antiferromagnetic (AF) insulator above U2 evolving into a Mott insulator as U tends to infinity . The intermediate regimen which is both AF and dimerized, is caused by a two-peak structure at k = 0,5 pi (the Fermi surface). As U increases both peaks approach each other, overlap, and separate again, the system becoming metallic in the overlap region.
The single particle spectral-weight function (SWF) of the ionic Hubbard model at half filling is calculated in the cluster perturbation theory approximation. An abrupt change of regime in the low-energy region, near the chemical potential, is found at a critical value, UcU_{c}Uc​, of the coupling constant (Hubbard UUU). The SWF at the Fermi points kFk_{F}kF​=±π/2\pmπ/2±π/2 jumps, as UUU increases, from a two-peak structure, the gap edges, to a four-peak structure accompanied by a (non-vanishing) minimum of the charge-gap. The two inner peaks of this structure show very small dispersion (flat bands) away from the Fermi points, whereas the outer peaks mark the edges of the Hubbard bands. No other signatures of abrupt change are detected in the SWF. The two regimes are physically realized in the angle-resolved photoelectron spectra of (TaSe4)2I(TaSe_{4})_{2}I(TaSe4​)2​I, and the blue-bronze K0.3MoO3K_{0.3}MoO_{3}K0.3​MoO3​, respectively.
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of increasing and decreasing values of the Coulomb interaction $ U $ were performed for fixed temperature ($ kT=0.01 $). Results indicate that, at low temperature, the two insulator phases are separated by a metallic phase for weak to intermediate values of the staggered potential $ Δ$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromagnetism order. On increasing and decreasing the Coulomb interaction $ U $ the metal-Mott insulator transition shows an hysteresis phenomenon while the metal-band insulator transition is continue. For large $ Δ$ it seems that the metallic region shrinks to a single metallic point. However, the band insulator to the Mott insulator transition is not direct for the studied model. A phase diagram is drawn for the temperature $ kT=0.01 $. For $ Δ=0.5 $ cycles of increasing and decreasing temperature were programmed for different values of the Coulomb interaction $ U $ . A behaviour change appears for $ U\simeq 1.75 $. This suggests that a crossover line divides the metallic region of the phase diagram.
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott--Hubbard insulating phase is found at intermediate values of the one-body potential $\ensuremath{\Delta}$ with increasing the Coulomb interaction UUU. We obtain a critical region in which the metallic phase disappears and a coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they provide a concrete description for the charge degrees of freedom of the ionic Hubbard model.
We show in this paper that the single-particle spectral-weight function (SWF) of the one-dimensional ionic Hubbard model at half filling exhibits critical behavior, as a function of the on-site repulsion UUU, near the chemical potential. The calculation has been carried out within the framework of the cluster perturbation theory approach of Senechal et al., Phys. Rev. Lett 84, 522 (2000). As UUU increases, the SWF at ${k}_{F}=\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}∕2$ (the Fermi points) jumps from the two-peak structure (plus two weak side peaks) characteristic of low U<UcU<{U}_{c}U<Uc​ to a four-peak structure beyond Uc{U}_{c}Uc​ where all the peaks have about the same spectral weight. This abrupt spectral-weight transfer from the inner to the outer peaks can be traced to the ionic-neutral transition characteristic of this system and seems to correspond to the first critical point of the two-point scenario discussed in the literature. It is accompanied by a nonvanishing minimum of the single-particle charge gap. As UUU increases further, the system evolves gradually into a Mott-Hubbard insulator. No other signatures of abrupt change are detected in the SWF. These results are discussed in the light of photoelectron spectroscopic measurements of quasi-one-dimensional materials.
An unusual metallic phase is argued to develop in the one-dimensional ionic Hubbard model, at half-filling and zero magnetization, at intermediate electron-electron repulsion UUU when second-neighbors hopping is allowed and tuned close to a topological Lifshitz transition (connected with a change of the Fermi surface in the noninteracting system). The metallic state lies between a band insulator phase at low repulsion and a correlated (Mott-like) insulator phase at high repulsion. In approaching the latter, the model supports short-range antiferromagnetic order and spontaneous dimerization of both bond charge and nearest-neighbor antiferromagnetic correlations. A combination of mean-field and effective-field theory (bosonization) provides an analytical understanding of the physical processes underlying the argued phase transitions. The ground and low-energy excited states of finite-length chains are explored by density-matrix renormalization-group (DMRG) calculations, providing numerical evidence for the intermediate gapless phase. Such finite systems are attainable by cold atoms in optical lattices for a wide range of the parameter UUU.