Ground-state properties of the Falicov-Kimball model in one and two dimensions

A new numerical method is used to study the ground-state properties of the spinless Falicov-Kimball model in one and two dimensions. The resultant solutions are used to examine the phase diagram of the model as well as possibilities for valence and metal-insulator transitions. In one dimension a comprehensive phase diagram of the model is presented. On the base of this phase diagram, the complete picture of valence and metal-insulator transitions is discussed. In two dimensions the structure of ground-state configurations is described for intermediate interactions between f and d electrons. In this region the phase separation and metal-insulator transitions are found at low f-electron concentrations. It is shown that valence transitions exhibit a staircase structure. Received 20 October 2000     

Competition between phase separation and "Classical" intermediate valence in an exactly solved model

The exact solution of the spin-1 / 2 Falicov-Kimball model on an infinite-coordination Bethe lattice is analyzed in the regime of "classical" intermediate valence. We find that (i) either phase separation or a direct metal-insulator transition precludes intermediate valence over a large portion of the phase diagram, and (ii) within the intermediate valence phase, only continuous transitions are found as functions of the localized f-electron energy or temperature.     

Mott-Hubbard transition in the mass-imbalanced Hubbard model

The mass-imbalanced Hubbard model represents a continuous evolution from the Hubbard to the Falicov-Kimball model. We employ dynamical mean field theory and study the paramagnetic metal-insulator transition, which has a very different nature for the two limiting models. Our results indicate that the metal-insulator transition rather resembles that of the Hubbard model as soon as a tiny hopping between the more localized fermions is switched on. At low temperatures we observe a first-order metal-insulator transition and a three peak structure. The width of the central peak is the same for the more and less mobile fermions when approaching the phase transition, which agrees with our expectation of a common Kondo temperature and phase transition for the two species.     

Mixed-valence states at a crystal surface: SmS

We present a model calculation, based on the Falicov-Kimball model for metal-insulator transitions, which shows that for a mixed-valence solid with a surface, the average valence of the atoms at the surface may be substantially different from that in the bulk. The effect, which we have calculated only for T = 0 and neglecting hybridization, is due to the different local density of itinerant states at the surface and bulk atoms. Surface states contribute to the valence difference but are not solely responsible for it.     

Some exact results for the spin-1/2 Falicov-Kimball model in the strong coupling limit

The spin-1/2 Falicov-Kimball model for electronically driven valence and metal-insulator transitions is studied analytically using strong-coupling perturbation theory. It is shown that in the limit of the infinite interaction strength between localized and itinerant electrons the Falicov-Kimball model undergoes two types of discontinuous valence transitions: the insulator-metal transitions from an integer-valence ground state (n _f = 1) into an inhomogeneous intermediate-valence ground state (0 < n _f < 1) and the insulator-metal transitions from n _f = 1 to n _f = 0. In addition, we discuss the role of the electron-phonon interaction on the mechanism of valence transitions and we present possible extensions of the exact one dimensional results to higher dimensions.     

Phase transitions in the spinless Falicov-Kimball model with correlated hopping

The canonical Monte-Carlo is used to study the phase transitions from the low-temperature ordered phase to the high-temperature disordered phase in the two-dimensional half-filled Falicov-Kimball model with correlated hopping. As the low-temperature ordered phase we consider the chessboard phase, the axial striped phase and the segregated phase. It is shown specifically for weak coupling, which is the most interesting regime, that all three phases persist also at finite temperatures (up to the critical temperature τ _c ) and that the phase transition at the critical point is of the first order for the chessboard and axial striped phase and of the second order for the segregated phase. In addition, it is found that the critical temperature is reduced with the increasing amplitude of correlated hopping t' in the chessboard phase and it is strongly enhanced by t' in the axial striped and segregated phase.     

Role of hybridization in phase transition in the Falicov-Kimball model

Extended Falicov-Kimball model has been considered for samarium-chalcogenides where, (a) f-f interactions are considered to be quite large, (b) periodicity of the system has been taken into account, (c) f-d interactions are considered within mean field approximation and (d) the unperturbed conduction bandwidth is taken to be non-zero. We observe both continuous as well as discontinuous transitions and hence conclude that “extended Falicov-Kimball model” is a suitable model which can describe both a first order transition and a suitable intermediate valence phase in Sm-chalcogenides.     

Hybridization effect on phase transitions in the Falicov-Kimball model

The Falicov-Kimball model extended by the hybridization between the localized electron states and the conduction band states is studied in Hartree-Fock approximation. Taking into account the periodicity of the system, the occupation number of the localized levels always varies continuously with the level energy for non-vanishing hybridization. This result is in contradiction with earlier mean-field calculations which are not self- consistent for the periodic model. Since first order phase transitions in intermediate valence compounds such as SmS have been observed experimentally, it follows that their explanation needs a more general theoretical frame than the model considered here.     

Phase Diagram of the Two-dimensional t–t′ Falicov-Kimball Model

The ground-state phase diagram of the two-dimensional Falicov-Kimball model with nearest-neighbour and next-nearest-neighbour hoppings has been studied in the perturbative regime where hoppings are small compared with the on-site Coulomb interaction. The phase diagram at fourth-order exhibits a richer structure than the one of the ordinary Falicov-Kimball model. PACS numbers: 71.10.Fd, 71.21.+a, 75.10.Hk, 75.30.Kz     

量子相变和量子临界现象

本文综述凝聚态物理学中的量子相变和量子临界现象,首先考察了相变中存在量子效应的可能性,通过横磁场Ising模型介绍了量子相变的基本特征;接下来对照热临界现象,引入了量子标度和量子重正化的基本概念和操作方式;然后利用量子临界现象的方案,分析了密度驱动、无序驱动和关联驱动的金属-绝缘体相变;继续利用量子临界性的概念探讨如重电子化合物、铜氧化物和巡游铁磁体这类复杂的相互作用多粒子系统;最后选择量子点、碳纳米管和单层石墨为例,介绍了量子临界性在低维和纳米系统研究中的作用.     

Head-on and head-off collisions of discrete breathers in two-dimensional anharmonic crystal lattices

The ground-state phase diagram of the extended Falicov-Kimball model with f-f electron hopping is studied numerically in the one-dimensional case. To identify the nature of ground states three complementary numerical methods are used, and namely, (i) the small-cluster exact-diagonalization method, (ii) the density-matrix-renormalization-group method (DMRG) and (iii) an approximate, but very accurate, numerical method based on the reduction of the Hilbert space. It is found that the physics of the Falicov-Kimball model found for the zero value of the f-electron hopping integral t _f (including the existence of the devil’s staircase structure) persists also at finite values of t _f . The critical values of t ^c _f below which the physics of the Falicov-Kimball model dominates are calculated numerically and it is shown that they depend very strongly on the f-electron concentration n _f and only very weakly on the Coulomb interaction. In particular, we have found that for strong Coulomb interactions the value of t ^c _f rapidly increases from t ^c _f ~ 0.003 found for n _f = 1 / 4 up to relatively large t ^c _f ~ 0.4 found for n _f near the half-filled band case n _f = 1 / 2. In addition, the complete picture of valence transitions is presented for non-zero t _f and strong Coulomb interactions.     

The ground-state phase diagram of the spinless 1D falicov-kimball model: Numerical studies

Extrapolation of small-cluster exact-diagonalization calculations is used to study the ground state phase diagram of the spinless one-dimensional Falicov-Kimball model at half filling. Our results show that the phase diagram has an extremely simple structure for the Coulomb interactionsU≥2. Here the ground states are the most homogeneous configurations (mhc) with the smallest periods. Valence transitions are discontinuous and only of the type insulator-insulator. In this region the finite size effects are negligible and thus the picture of valence transitions is definitive. ForU<2 the phase diagram exhibits a more complicated structure. Here we have specified a domain where the ground states are the mhc and a metallic domain where the ground states are mixtures of configurations with the empty configuration. The boundary between these two domains is the boundary of discontinuous insulator-metal transitions. Unlike the caseU≥2 the valence transitions are gradual in the weak coupling limit. This work was supported by the Slovak scientific grant agency VEGA, contract No. 4177/97.     

Commensurate-incommensurate transition in two-coupled chains of nearly half-filled electrons

We investigate the physical properties of two coupled chains of electrons, with a nearly half-filled band, as a function of the interchain hopping t _⊥ and the doping. We show that upon doping, the system undergoes a metal-insulator transition well described by a commensurate-incommensurate transition. By using bosonization and renormalization we determine the full phase diagram of the system, and the physical quantities such as the charge gap. In the commensurate phase two different regions, for which the interchain hopping is relevant and irrelevant exist, leading to a confinement-deconfinement crossover in this phase. A minimum of the charge gap is observed for values of t _⊥ close to this crossover. At large t _⊥ the region of the commensurate phase is enhanced, compared to a single chain. At the metal-insulator transition the Luttinger parameter takes the universal value K _ρ ^* = 1, in agreement with previous results on special limits of this model. Received 31 July 2000     

Non-Hermitian quasicrystal in dimerized lattices

Non-Hermitian quasicrystals possess PT and metal–insulator transitions induced by gain and loss or nonreciprocal effects. In this work, we uncover the nature of localization transitions in a generalized Aubry–André–Harper model with dimerized hopping amplitudes and complex onsite potential. By investigating the spectrum, adjacent gap ratios and inverse participation ratios, we find an extended phase, a localized phase and a mobility edge phase, which are originated from the interplay between hopping dimerizations and non-Hermitian onsite potential. The lower and upper bounds of the mobility edge are further characterized by a pair of topological winding numbers, which undergo quantized jumps at the boundaries between different phases. Our discoveries thus unveil the richness of topological and transport phenomena in dimerized non-Hermitian quasicrystals.     

Ground states of an extended Falicov-Kimball model

We present a non-perturbative study of an extended Falicov-Kimball model in one dimension. Working within the binary alloy interpretation, we include the spin of the itinerant electrons and a Hubbard interaction to model the inter-electron correlations. We derive an effective Ising model for the atomic configuration in order to show how the Hubbard term affects the stability of the phase separated states. Furthermore, we investigate the competition between the Mott insulator state of the itinerant electrons and the checkerboard phase of the spinless Falicov-Kimball model.     

Weak-coupling treatment of electronic (anti-)ferroelectricity in the extended Falicov-Kimball model

We study the (spinless) Falicov-Kimball model extended by a finite band width (hopping t _f ) of the localized (f-) electrons in infinite dimensions in the weak-coupling limit of a small local interband Coulomb correlation U for half filling. In the case of overlapping conduction- and f-bands different kinds of ordered solutions are possible, namely charge-density wave (CDW) order, electronic ferroelectricity (EFE) and electronic antiferroelectricity (EAFE). The order parameters are calculated as a function of the model parameters and of the temperature. There is a first-order phase transition from the CDW-phase to the EFE- or EAFE-phase. The total energy is calculated to determine the thermodynamically stable solution. The quantum phase diagrams are calculated.     

Optical sum rules that relate to the potential energy of strongly correlated systems

A class of sum rules for inelastic light scattering is developed. We show that the first moment of the nonresonant response provides information about the potential energy in strongly correlated systems. The polarization dependence of the sum rules provides information about the electronic excitations in different regions of the Brillouin zone. We determine the sum rule for the Falicov-Kimball model, which possesses a metal-insulator transition, and compare our results to the light scattering experiments in SmB(6).     

Mixtures of fermionic atoms with mass imbalance in optical lattices

We study ground-state properties of ultracold fermionic mixtures with strong mass imbalance in one and two-dimensional optical lattices through large scale numerical simulations of the attractive Falicov-Kimball model in harmonic confining potentials. In the one-dimensional case, we observe a formation of insulating atomic-density-wave domains at low particle fillings and a coexistence of insulating and metallic domains at intermediate and large particle fillings. Moreover, we show how the formation of metallic regions is reflected in the momentum distribution of the light atoms. In two dimensions, we find a rich spectrum of density-wave patterns including the homogeneous distributions, the axial striped distributions, the labyrinthine phases as well as the segregated phases.      

Phase diagram of the Mott transition in a two-band Hubbard model in infinite dimensions

The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory recently developed by Bulla and Potthoff. The phase boundary of the metal-insulator transition is obtained analytically as a function of the on-site Coulomb interaction at the d-orbital, the charge-transfer energy between the d- and p-orbitals and the hopping integrals between p-d, d-d and p-p orbitals. The result is in good agreement with the numerical results obtained from the exact diagonalization method. Received 5 October 2000 and Received in final form 8 December 2000     

Magnetic susceptibility of mixed valence compounds

Magnetic susceptibility of mixed-valence compounds has been calculated as a function of pressure using Falicov-Kimball model wherein thef-s hybridisation has been taken into account. This model can very well explain the continuous as well as discontinuous transitions from ground states of integral to intermediate valence. Our results for magnetic susceptibility are in qualitative agreement with recent experimental results on some mixed-valence compounds.