Densities of states of the Falicov-Kimball model off half filling in infinite dimensions

An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials and electron transfer parameters depend on an electron spin (a sort of ions). Considering a complexity of the problem we test the approximation in the limiting case of the infinite-$U$ spinless Falicov-Kimball model. Despite the fact that the Falicov-Kimball model can be solved exactly within DMFT, the densities of states of localized particles have not been completely investigated off half filling. We use the approximation to obtain the spectra of localized particles for various particle concentrations (chemical potentials) and temperatures. The effect of a phase separation phenomenon on the spectral function is considered.Comment: 9 pages, 11 figures, submitted to Phys. Rev.

Phase Transitions in the Pseudospin-Electron Model

A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic elements of structure represented in the model by pseudospins. The consideration is based on the dynamical mean field theory approach and the generalized random phase approximation. Electron spectrum and thermodynamics of the model are investigated; the cases of the simplified model, the model with strong interaction and the two-sublattice model are studied more in detail. The phase transitions into other uniform or modulated states as well as superconducting phases are described; the criteria of their realization are established. Based on this, the description of structural and dielectric (ferroelectric type) instabilities, phase separation and bistability phenomena is given. A comparison is made with the thermodynamics of the Falicov-Kimball model (which can be considered as a particular case of PEM). The possibility of applying the PEM to the analysis of thermodynamics of the real HTSC systems is discussed. Attention is paid to the unsolved problems in the study of PEM

Energy spectrum and phase diagrams of two-sublattice hard-core boson model

The energy spectrum, spectral density and phase diagrams have been obtained for two-sublattice hard-core boson model in frames of random phase approximation approach. Reconstruction of boson spectrum at the change of temperature, chemical potential and energy difference between local positions in sublattices is studied. The phase diagrams illustrating the regions of existence of a normal phase which can be close to Mott-insulator (MI) or charge-density (CDW) phases as well as the phase with the Bose-Einstein condensate (SF phase) are built.Comment: 9 pages, 4 figure

Some Peculiarities of Proton Transport in Quasi-One-Dimensional Hydrogen-Bonded Chains

The protonic conductivity in the hydrogen bonded chains is investigated theoretically in the framework of the two-stage transport model. The strong interactions with optical phonon stretching mode are considered. We obtain the transition from the insulator to the metal-type state from the temperature dependencies of the hopping conductivity and analyze the influence of the specific Grotthuss mechanism on the transition character. We investigate also the main peculiarities in the frequency dependencies of the band and hopping conductivity parts which appear due to above-mentioned two-stage process of the proton migration along the chain.Comment: 21 pages, RevTeX, 9 eps figure

Phase separation in lithium intercalated anatase: A theory

Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound considering those peculiarities is presented. As shown by the performed symmetry analysis, the intercalation induced lattice deformation can be accompanied by the ordering of antiferroelectric type (internal piezoeffect). In the following step, a qualitative illustration of the phase separation in the lithiated anatase is given within the Landau expansion at the proper choice of coefficients. A microscopic model for description of the compound is also proposed which combines features of the Mitsui and Blume-Emery-Griffits models and utilizes the symmetry analysis results. Various ground state and temperature-dependent phase diagrams of the model are studied to find a set of model parameters corresponding to the lithiated anatase. A phase separation into the empty and half-filled phases in a wide temperature range has been found closely resembling the phase coexistence in the intercalated crystal. In the framework of the model, the two-position Li subsystem could have the ordering of ferro- or antiferroelectric types which, however, has not been yet observed by the experiment.Comment: 19 pages, Reported at the Conference "Statistical Physics: Modern Trends and Applications" dedicated to the 100-th anniversary of N.N. Bogolyubov (June 23--25, 2009 Lviv, Ukraine

Phase diagrams of the Bose-Hubbard model at finite temperature

The phase transitions in the Bose-Hubbard model are investigated. A single-particle Green's function is calculated in the random phase approximation and the formalism of the Hubbard operators is used. The regions of existence of the superfluid and Mott insulator phases are established and the $(\mu,t)$ (the chemical potential -- transfer parameter) phase diagrams are built. The influence of temperature change on this transition is analyzed and the phase diagram in the $(T,\mu)$ plane is constructed. The role of thermal activation of the ion hopping is investigated by taking into account the temperature dependence of the transfer parameter. The reconstruction of the Mott-insulator lobes due to this effect is analyzed

Mott transition in the asymmetric Hubbard model at half-filling within dynamical mean-field theory

We apply the approximate analytic methods to the investigation of the band structure of the asymmetric Hubbard model where the chemical potentials and electron transfer parameters depend on the electron spin (type of quasiparticles). The Hubbard-I and alloy-analogy approximations are the simplest approximations which are used. Within the alloy-analogy approximation, the energy band of particles does not depend on the transfer parameter of particles of another sort. It means that the gap in the spectrum opens at the critical value $U_{c}$ that is the same in two different limiting cases: the Falicov-Kimball model and the standard Hubbard model. The approximate analytic scheme of the dynamical mean-field theory is developed to include into the theory the scattering of particles responsible for the additional mechanism (due to the transfer of particles of another sort) of the band formation. We use the so-called GH3 approach that is a generalization of the Hubbard-III approximation. The approach describes the continuous Mott transition with the $U_{c}$ value dependent on a ratio of transfer parameters of different particles.Comment: 10 pages, 10 figure

Bose-Einstein condensation and/or modulation of "displacements" in the two-state Bose-Hubbard model

Instabilities resulting in Bose-Einstein condensation and/or modulation of "displacements" in a system of quantum particles described by a two-state Bose-Hubbard model (with an allowance for the interaction between particle displacements on different lattice sites) are investigated. A possibility of modulation, which doubles the lattice constant, as well as the uniform displacement of particles from equilibrium positions are studied. Conditions for realization of the mentioned instabilities and phase transitions into the SF phase and into the "ordered" phase with frozen displacements are analyzed. The behaviour of order parameters is investigated and phase diagrams of the system are calculated both analytically (ground state) and numerically (at non-zero temperatures). It is revealed that the SF phase can appear as an intermediate one between the normal and "ordered" phases, while a supersolid phase is thermodynamically unstable and does not appear. The relation of the obtained results to the lattices with the double-well local potentials is discussed.Comment: 17 pages, 11 figure