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arXiv:1810.07946 · Physical review. B./Physical review. B

Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads

Martin Žonda, Michael Thoss

Published Apr 30, 2019• 9 citations
arXivHTMLPDF

Abstract

Employing a combination of a sign-problem-free Monte Carlo approach and nonequilibrium Green's-function techniques, we study nonequilibrium charge transport in a model heterostructure, where a two-dimensional spinless Falicov-Kimball system is coupled to two noninteracting leads. We show that the transport characteristic depends sensitively on the electrostatic potential in the system and exhibits different properties for different phases of the Falicov-Kimball model. In particular, pronounced steplike changes of the current and transmission are observed at the phase boundaries, evident even on a logarithmic scale. Analyzing finite-size effects, we find that with the method used a relatively small system can be utilized to address specific thermodynamic limits. Phenomenon of the localization is discussed as well.

DOI
10.1103/physrevb.99.155157

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In order to contribute to understand well the finite-temperature properties of the Falicov-Kimball model, we study the temperature dependence of the specific heat, internal energy, entropy, and mean square fluctuation of the difference between the ion and electron numbers, and of the correlation functions of the one-dimensional half-filled-band Falicov-Kimball model. For this purpose we used the method of small-cluster exact-diagonalization calculations with the application of the grand canonical ensemble and of extrapolation techniques to the infinite chain. Our results show that the examined Falicov-Kimball model exhibits behavior of alternate electron-ion short-range ordering at low temperature, and gradual metal-insulator transition at high temperature, but, does not exhibit the crossing point of the specific heat curves, characteristic of the Hubbard model.

Physical review. B, Condensed matter•Oct 25, 2001•20 citations
Employing a combination of a sign-problem-free Monte Carlo approach and nonequilibrium Green's-function techniques, we study nonequilibrium charge transport in a model heterostructure, where a two-dimensional spinless Falicov-Kimball system is coupled to two noninteracting leads. We show that the transport characteristic depends sensitively on the electrostatic potential in the system and exhibits different properties for different phases of the Falicov-Kimball model. In particular, pronounced steplike changes of the current and transmission are observed at the phase boundaries, evident even on a logarithmic scale. Analyzing finite-size effects, we find that with the method used a relatively small system can be utilized to address specific thermodynamic limits. Phenomenon of the localization is discussed as well.
The ground-state density of states of the half-filled Falicov-Kimball model contains a charge-density-wave gap. At finite temperature, this gap is not immediately closed, but is rather filled in by subgap states. For a specific combination of parameters, this leads to a stable phase where the system is in an ordered charge-density-wave phase, but there is high density of states at the Fermi level. We show that this property can be, in finite dimensions, traced to a crossing of sharp states resulting from the single particle excitations of the localized subsystem. The analysis of the inverse participation ratio points to a strong localization in the discussed regime. However, the pronounced subgap density of states can still lead to a notable increase of charge transport through a finite size system. We show this by focusing on the transmission in heterostructures where a Falicov-Kimball system is sandwiched between two metallic leads.
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 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 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.
We study dynamical properties of the one- and two-dimensional Falicov-Kimball model using lattice Monte Carlo simulations. In particular, we calculate the spreading of charge correlations in the equilibrium model and after an interaction quench. The results show a reduction of the light-cone velocity with interaction strength at low temperature, while the phase velocity increases. At higher temperature, the initial spreading is determined by the Fermi velocity of the noninteracting system and the maximum range of the correlations decreases with increasing interaction strength. Charge order correlations in the disorder potential enhance the range of the correlations. We also use the numerically exact lattice Monte Carlo results to benchmark the accuracy of equilibrium and nonequilibrium dynamical cluster approximation calculations. It is shown that the bias introduced by the mapping to a periodized cluster is substantial, and that from a numerical point of view, it is more efficient to simulate the lattice model directly.
In order to contribute to understand well the finite-temperature properties of the Falicov-Kimball model, we study the temperature dependence of the specific heat, internal energy, entropy, and mean square fluctuation of the difference between the ion and electron numbers, and of the correlation functions of the one-dimensional half-filled-band Falicov-Kimball model. For this purpose we used the method of small-cluster exact-diagonalization calculations with the application of the grand canonical ensemble and of extrapolation techniques to the infinite chain. Our results show that the examined Falicov-Kimball model exhibits behavior of alternate electron-ion short-range ordering at low temperature, and gradual metal-insulator transition at high temperature, but, does not exhibit the crossing point of the specific heat curves, characteristic of the Hubbard model.