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The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
We study a three-orbital Hubbard-Kanamori model relevant for iron-based superconductors using variational wave functions explicitly including spatial correlations and electron pairing. We span the nonmagnetic sector from filling $n=4$,…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…
A theory is developed for the density and temperature dependent carrier conductivity in doped three-dimensional (3D) Dirac materials focusing on resistive scattering from screened Coulomb disorder due to random charged impurities (e.g.,…
Dynamic Hubbard models describe the fact that the wavefunction of an electron in an atomic orbital expands when a second electron occupies the orbital. These models give rise to superconductivity driven by lowering of kinetic energy when…
The Mott transition in a two-band Hubbard model involving subbands of different widths is studied as a function of temperature using dynamical mean field theory combined with exact diagonalization. The phase diagram is shown to exhibit two…
There exist strong experimental evidences for the dimensional cross-over from two to three dimensions as \lan compounds are overdoped. In this paper we describe the dimensional cross-over of the layered correlated metal in the gauge theory…
A series of recent theoretical atomic diffusion studies has address the challenging problem of predicting inhomogeneous vertical and horizontal chemical element distributions in the atmospheres of magnetic ApBp stars. Here we critically…
Using the bottom-up approach in a holographic setting, we attempt to study both the transport and thermodynamic properties of a generic system in 3+1 dimensional bulk spacetime. We show the exact 1/T and $T^2$ dependence of the longitudinal…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
We studied the pressure dependence of the room-temperature infrared reflectivity of (TMTTF)_2AsF_6 along all three optical axes. This anisotropic organic compound consists of molecular stacks with orbital overlap along the a direction; due…
We study the inelastic scattering rate due to the Coulomb interaction in three-dimensional Dirac/Weyl semimetals at finite temperature. We show that the perturbation theory diverges because of the long-range nature of the interaction,…
A simple model of anisotropic scattering in a quasi two-dimensional metal is studied. Its simplicity allows an analytic calculation of transport properties using the Boltzmann equation and relaxation time approximation. We argue that the…
The infrared spectra of the quasi-two-dimensional organic conductors $\alpha$-(BEDT-TTF)$_2$$M$Hg(SCN)$_4$ ($M$ = NH$_4$, Rb, Tl) were measured in the range from 50 to 7000 \cm down to low temperatures in order to explore the influence of…
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…
We study a two-dimensional single band Hubbard Hamiltonian with antisymmetric spin-orbit coupling. We argue that this is the minimal model to understand the electronic properties of locally non-centrosymmetric transition-metal (TM) oxides…
We study the doping-driven Mott metal-insulator transition for multi-orbital Hubbard models with Hund's exchange coupling at finite temperatures. As in the single-orbital Hubbard model, the transition is of first-order within dynamical mean…