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 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

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

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

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

Phase transitions in Bose-Fermi-Hubbard model in the heavy fermion limit: Hard-core boson approach

Phase transitions are investigated in the Bose-Fermi-Hubbard model in the mean field and hard-core boson approximations for the case of infinitely small fermion transfer and repulsive on-site boson-fermion interaction. The behavior of the Bose-Einstein condensate order parameter and grand canonical potential is analyzed as functions of the chemical potential of bosons at zero temperature. The possibility of change of order of the phase transition to the superfluid phase in the regime of fixed values of the chemical potentials of Bose- and Fermi-particles is established. The relevant phase diagrams are built.Comment: 20 pages, 15 figure

Two-state Bose-Hubbard model in the hard-core boson limit

Phase transition into the phase with Bose-Einstein (BE) condensate in the two-band Bose-Hubbard model with the particle hopping in the excited band only is investigated. Instability connected with such a transition (which appears at excitation energies $\delta<\lvert t_0' \rvert$, where $\lvert t_0' \rvert$ is the particle hopping parameter) is considered. The re-entrant behaviour of spinodales is revealed in the hard-core boson limit in the region of positive values of chemical potential. It is found that the order of the phase transition undergoes a change in this case and becomes the first one; the re-entrant transition into the normal phase does not take place in reality. First order phase transitions also exist at negative values of $\delta$ (under the condition $\delta>\delta_{\mathrm{crit}}\approx-0.12\lvert t_0' \rvert$). At $\mu<0$ the phase transition mostly remains to be of the second order. The behaviour of the BE-condensate order parameter is analyzed, the $(\Theta,\mu)$ and $(\lvert t_0' \rvert,\mu)$ phase diagrams are built and localizations of tricritical points are established. The conditions are found at which the separation on the normal phase and the phase with the BE condensate takes place.Comment: 14 pages, 12 figure