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arXiv:cond-mat/0211330

Ground-state correlations of itinerant electrons in the spinless Falicov-Kimball chain and related tight-binding systems

Janusz Jędrzejewski, Taras Krokhmalskii, Oleg Derzhko

Published Nov 15, 2002• 1 citation
arXivHTMLPDF

Abstract

We consider the one-dimensional spinless Falicov-Kimball model of itinerant fermionic particles (``spinless electrons''), which can hop between nearest-neighbour sites only, and of immobile particles (``classical ions''), with an on-site attraction. Extensive studies of the ground-state phase diagram of this system and its higher dimensional counterparts, carried out up to now, concentrated on determining ground-state arrangements of ions on the underlying lattice, while the properties of electrons were typically ignored. We report studies of short- and long-range correlations between electrons, and between ions and electrons, and of the spatial decay of electron correlations (decay of single-particle density matrix), in the ground state. The studies have been carried out analytically and by means of well-controlled numerical procedures. In the case of period 2 ground state, the single-particle density matrix has been expressed in terms of a hypergeometric function, and its spatial decay has been extracted. Numerical calculations have been done for open chains of various lengths (up to a few thousand sites), in order to control the chain-size dependence of correlations and to extrapolate the results to the limit of infinite chain. A part of the obtained results refers to tight-binding electrons subjected to a periodic external potential due to the ions, which constitute simple models of metals and insulators.

DOI
10.48550/arxiv.cond-mat/0211330

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We consider the one-dimensional spinless Falicov-Kimball model of itinerant fermionic particles (spinless electrons''), which can hop between nearest-neighbour sites only, and of immobile particles (classical ions''), with an on-site attraction. Extensive studies of the ground-state phase diagram of this system and its higher dimensional counterparts, carried out up to now, concentrated on determining ground-state arrangements of ions on the underlying lattice, while the properties of electrons were typically ignored. We report studies of short- and long-range correlations between electrons, and between ions and electrons, and of the spatial decay of electron correlations (decay of single-particle density matrix), in the ground state. The studies have been carried out analytically and by means of well-controlled numerical procedures. In the case of period 2 ground state, the single-particle density matrix has been expressed in terms of a hypergeometric function, and its spatial decay has been extracted. Numerical calculations have been done for open chains of various lengths (up to a few thousand sites), in order to control the chain-size dependence of correlations and to extrapolate the results to the limit of infinite chain. A part of the obtained results refers to tight-binding electrons subjected to a periodic external potential due to the ions, which constitute simple models of metals and insulators.
Two-dimensional spinless Falicov-Kimball model (FKM) with correlated hopping is studied perturbatively in the limit of large on-site Coulomb interaction U. In the half filled case (i.e., ${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{e}=1,$ where ${\ensuremath{\rho}}_{i},{\ensuremath{\rho}}_{e}$ are densities of ions and electrons, respectively) the effective Hamiltonian in spin variables is derived up to terms proportional to ${U}^{\ensuremath{-}3}.$ Unlike the simplest FKM case, it contains odd parity terms (resulting from the correlated hopping) in addition to even parity ones. The ground-state phase diagram of the effective Hamiltonian is examined in the (a/t,h)(a/t,h)(a/t,h) plane, where a/ta/ta/t is a parameter characterizing strength of the correlated hopping and h is a difference of chemical potentials of two sorts of particles present in the system. It appears to be asymmetric with respect to the change $\stackrel{\ensuremath{\rightarrow}}{h}\ensuremath{-}h$ and an additional ordered phase is found for a certain interval of a/t.a/t.a/t.
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:
The Falicov-Kimball model is a lattice model of itinerant spinless fermions ("electrons") interacting by an on-site potential with classical particles ("ions"). We continue the investigations of the crystalline ground states that appear for various filling of electrons and ions, for large coupling. We investigate the model for square as well as triangular lattices. New ground states are found and the effects of a magnetic flux on the structure of the phase diagram is studied. The flux phase problem where one has to find the optimal flux configurations and the nuclei configurations is also solved in some cases. Finaly we consider a model where the fermions are replaced by hard-core bosons. This model also has crystalline ground states. Therefore their existence does not require the Pauli principle, but only the on-site hard-core constraint for the itinerant particles.
The two-state spinless Falicov-Kimball model on a one-dimensional lattice is studied by means of well-controlled numerical procedures. Restricted phase diagrams in the grand-canonical ensemble and at zero temperature are constructed. The evolution of these phase diagrams, as the interaction parameter U is varied, along with the band structures corresponding to configurations of localized particles (ions) and densities of mobile particles (electrons), is monitored. The changes observed enable us to draw conclusions for the complete phase diagram and to make a qualitative plot of such a diagram.
Ground-state properties of the asymmetric Hubbard model are studied on one-dimensional clusters (rings) with N=6, 8, and 10 sites. The ground-state energy, correlation functions, and phase diagrams are determined for various sets of model parameters. Computations are performed both by exact diagonalization (for N=6) and by an approximate method by which correlation effects can be examined on larger clusters than exact diagonalization allows. In the limiting cases (one limit corresponds to the spinless Falicov-Kimball model and the other to the Hubbard model) our results agree quite well with those obtained analytically for infinite systems.
Combined effects of correlated electron hopping, electron correlations and orbital magnetic field are studied on ground state properties of spinless Falicov-Kimball model (FKM). Results are obtained for finite size triangular lattice with periodic boundary conditions using numerical diagonalization and Monte-Carlo simulation techniques. It is found that the ground state configurations of electrons strongly depend on correlated electron hopping, onsite Coulomb interaction and orbital magnetic field. Several interesting configurations e.g. regular, segregated, axial and diagonal striped and hexagonal phases are found with change in correlated hopping and magnetic field. Study of density of states reveals that magnetic field induces a metal to insulator transition accompanied by segregated phase to an ordered phase. These results are applicable to the systems of recent interest like GdI2, NaTiO2 and MgV2O4 and can also be seen experimentally in cold atomic set up.