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Thermodynamics of the two-dimensional Falicov-Kimball model: a Monte Carlo study

Maciej M. Maśka, Katarzyna Czajka

Published Apr 20, 2005• 0 citations
OpenAlex

Abstract

The two-dimensional Falicov-Kimball (FK) model is analyzed using Monte Carlo method. In the case of concentrations of both itinerant and localized particles equal to 0.5 we determine temperature dependence of specific heat, charge density wave susceptibility and density-density correlation function. In the weak interaction regime we find a first order transition to the ordered state and anomalous temperature dependence of the correlation function. We construct the phase diagram of half-filled FK model. Also, the role of next-nearest-neighbor hopping on the phase diagram is analyzed. Lastly, we discuss the density of states and the spectral functions for the mobile particles in weak and strong interaction regime.

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Thermodynamics of the two-dimensional Falicov-Kimball model: A classical Monte Carlo study

Maciej M. Maśka, Katarzyna Czajka

The two-dimensional Falicov-Kimball (FK) model is analyzed using the Monte Carlo method. In the case of concentrations of both itinerant and localized particles equal to 0.5 we determine temperature dependence of specific heat, charge density wave susceptibility, and density-density correlation function. In the weak interaction regime we find a first order transition to the ordered state and anomalous temperature dependence of the correlation function. We construct the phase diagram of half-filled FK model. Also, the role of next-nearest-neighbor hopping on the phase diagram is analyzed. Lastly, we discuss the density of states and the spectral functions for the mobile particles in weak and strong interaction regime.

arXiv:cond-mat/0504533•Physical Review B•Jul 17, 2006•76 citations

Thermodynamics of the three-dimensional Falicov-Kimball model

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The finite-temperature properties of the three-dimensional Falicov-Kimball model are studied in the symmetric case using the classical Monte-Carlo method. Analysing the temperature dependence of the specific heat C V,N we have found that the system exhibits the phase transition from the low-temperature ordered phase to the high-temperature disordered phase. The critical temperature of the phase transition is calculated numerically from the position of the maximum of C V,N and it is shown that its value in the three-dimensional case is considerably enhanced in comparison to the two-dimensional case. In addition, the temperature dependence of the itinerant electron density of states (DOS) is analysed. For very low-temperatures we have observed a formation of fine structure inside the principal gap that transforms to a pseudo-gap at higher temperatures and becomes temperature independent for sufficiently large temperatures. In this temperature region we have calculated DOS for different Coulomb interactions and found the Mott-Hubbard metal-insulator transition.

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Both canonical and grand canonical phase diagrams of the one dimensional Falicov-Kimball model (FKM) with correlated hopping are presented for several values of the model parameters. Using the method of restricted phase diagrams the system has been studied in the thermodynamic limit. As compare to the conventional FKM, the diagrams exhibit a loss of the particle-hole symmetry. PACS D5.30.Fk, 71.30+h As the simplest, still non-trivial model of highly correlated electron systems, the Falicov-Kimball model (FKM) attracts growing attention among solid state physicists. It can describe variety of the most intriguing cooperative phenomena, as metal-insulator transition, mixed-valence phenomenon etc. (see e.g. the review [1]). The model deals with itinerant particles (electrons) that can hope between nearest-neighbor sites. Some of lattice sites are occupied by non-movable particles, playing a role of ions or localized electrons; we call them ”ions”. The only interaction in the system is the on-site, Coulomb-type interaction between the electrons and the ions. The interaction generates long-range correlations between the ions. The model has been investigated thoroughly in nineties. Numerous approximate results supplemented with some exact and rigorous statements reported up to now provide a good basis for further extensions of the model towards more realistic physical situations. These include the discussed here model with correlated hopping, according to which the electron hopping rate depends on occupations of relevant sites. The Hamiltonian of the FKM with correlated hopping reads:

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A Monte Carlo study of the Falicov-Kimball model in the perturbative regime

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Finite-temperature properties of the Falicov-Kimball model on the square lattice have been studied in the perturbative regime, i.e., for t/U⪡1, where t is the hopping constant and U denotes the Coulomb interaction strength. In our study, we have determined the phase diagram of the model in the second-order of the perturbation theory, where the antiferromagnetic Ising model in the magnetic field emerges. In the fourth-order, where our model constitutes the Ising model with more complicated frustrated antiferromagnetic interactions, the sketch of the phase diagram was established. The Monte Carlo method was employed and the behavior of Binder cumulants based on the order parameters was analyzed to determine the type of ordering and phase boundaries in the diagram.

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Thermodynamics of the Generalized Spin-One-Half Falicov-Kimball Model in Two Dimensions

Martin Žonda, Pavol Farkašovský, Hana Čenčariková

The extrapolation of small-cluster exact-diagonalization calculations and the Monte Carlo method is used to study the spin-one-half Falicov-Kimball model extended by the spin-dependent Coulomb interaction (J) between the localized f and itinerant d electrons as well as the on-site Coulomb interaction (U f f ) between the localized f electrons.It is shown that in the symmetric case the ground-state phase diagram of the model has an extremely simple structure that consists of only two phases, and namely, the charge-density-wave phase and the spin-density-wave phase.The nonzero temperature studies showed that these phases persist also at finite temperatures.The same calculations that we performed for unsymmetric case showed that charge and spin ordering can be destroyed simultaneously or consecutively.

Acta Physica Polonica A•Jan 1, 2009•0 citations

Phase diagram of the two-dimensional t-t' Falicov-Kimball model

Jacek Wojtkiewicz

The ground-state phase diagram of two-dimensional Falicov-Kimball model with nearest-neighbour and next-nearest-neighbour hoppings (characterized by t,t' constants, respectively) has been studied in perturbative regime, i.e. in the case when on-site Coulomb interaction constant U is much larger than t,t' ones. The fourth-order phase diagram exhibits a rich structure, more complicated than for the ordinary Falicov-Kimball model. Possible experimental implications of the presence of nnn term are shortly discussed.

arXiv:cond-mat/0310043•Oct 2, 2003•2 citations
The two-dimensional Falicov-Kimball (FK) model is analyzed using Monte Carlo method. In the case of concentrations of both itinerant and localized particles equal to 0.5 we determine temperature dependence of specific heat, charge density wave susceptibility and density-density correlation function. In the weak interaction regime we find a first order transition to the ordered state and anomalous temperature dependence of the correlation function. We construct the phase diagram of half-filled FK model. Also, the role of next-nearest-neighbor hopping on the phase diagram is analyzed. Lastly, we discuss the density of states and the spectral functions for the mobile particles in weak and strong interaction regime.
The two-dimensional Falicov-Kimball (FK) model is analyzed using the Monte Carlo method. In the case of concentrations of both itinerant and localized particles equal to 0.5 we determine temperature dependence of specific heat, charge density wave susceptibility, and density-density correlation function. In the weak interaction regime we find a first order transition to the ordered state and anomalous temperature dependence of the correlation function. We construct the phase diagram of half-filled FK model. Also, the role of next-nearest-neighbor hopping on the phase diagram is analyzed. Lastly, we discuss the density of states and the spectral functions for the mobile particles in weak and strong interaction regime.
The finite-temperature properties of the three-dimensional Falicov-Kimball model are studied in the symmetric case using the classical Monte-Carlo method. Analysing the temperature dependence of the specific heat C V,N we have found that the system exhibits the phase transition from the low-temperature ordered phase to the high-temperature disordered phase. The critical temperature of the phase transition is calculated numerically from the position of the maximum of C V,N and it is shown that its value in the three-dimensional case is considerably enhanced in comparison to the two-dimensional case. In addition, the temperature dependence of the itinerant electron density of states (DOS) is analysed. For very low-temperatures we have observed a formation of fine structure inside the principal gap that transforms to a pseudo-gap at higher temperatures and becomes temperature independent for sufficiently large temperatures. In this temperature region we have calculated DOS for different Coulomb interactions and found the Mott-Hubbard metal-insulator transition.
Both canonical and grand canonical phase diagrams of the one dimensional Falicov-Kimball model (FKM) with correlated hopping are presented for several values of the model parameters. Using the method of restricted phase diagrams the system has been studied in the thermodynamic limit. As compare to the conventional FKM, the diagrams exhibit a loss of the particle-hole symmetry. PACS D5.30.Fk, 71.30+h As the simplest, still non-trivial model of highly correlated electron systems, the Falicov-Kimball model (FKM) attracts growing attention among solid state physicists. It can describe variety of the most intriguing cooperative phenomena, as metal-insulator transition, mixed-valence phenomenon etc. (see e.g. the review [1]). The model deals with itinerant particles (electrons) that can hope between nearest-neighbor sites. Some of lattice sites are occupied by non-movable particles, playing a role of ions or localized electrons; we call them ”ions”. The only interaction in the system is the on-site, Coulomb-type interaction between the electrons and the ions. The interaction generates long-range correlations between the ions. The model has been investigated thoroughly in nineties. Numerous approximate results supplemented with some exact and rigorous statements reported up to now provide a good basis for further extensions of the model towards more realistic physical situations. These include the discussed here model with correlated hopping, according to which the electron hopping rate depends on occupations of relevant sites. The Hamiltonian of the FKM with correlated hopping reads:
Finite-temperature properties of the Falicov-Kimball model on the square lattice have been studied in the perturbative regime, i.e., for t/U⪡1, where t is the hopping constant and U denotes the Coulomb interaction strength. In our study, we have determined the phase diagram of the model in the second-order of the perturbation theory, where the antiferromagnetic Ising model in the magnetic field emerges. In the fourth-order, where our model constitutes the Ising model with more complicated frustrated antiferromagnetic interactions, the sketch of the phase diagram was established. The Monte Carlo method was employed and the behavior of Binder cumulants based on the order parameters was analyzed to determine the type of ordering and phase boundaries in the diagram.
The extrapolation of small-cluster exact-diagonalization calculations and the Monte Carlo method is used to study the spin-one-half Falicov-Kimball model extended by the spin-dependent Coulomb interaction (J) between the localized f and itinerant d electrons as well as the on-site Coulomb interaction (U f f ) between the localized f electrons.It is shown that in the symmetric case the ground-state phase diagram of the model has an extremely simple structure that consists of only two phases, and namely, the charge-density-wave phase and the spin-density-wave phase.The nonzero temperature studies showed that these phases persist also at finite temperatures.The same calculations that we performed for unsymmetric case showed that charge and spin ordering can be destroyed simultaneously or consecutively.
The ground-state phase diagram of two-dimensional Falicov-Kimball model with nearest-neighbour and next-nearest-neighbour hoppings (characterized by t,t' constants, respectively) has been studied in perturbative regime, i.e. in the case when on-site Coulomb interaction constant U is much larger than t,t' ones. The fourth-order phase diagram exhibits a rich structure, more complicated than for the ordinary Falicov-Kimball model. Possible experimental implications of the presence of nnn term are shortly discussed.