Related papers: Improved model for the thermal conductivity of bin…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Metals with values of the resistivity and the Hall coefficient much larger than typical ones, e.g., of sodium, are called semimetals. We suggest a model for semimetals which takes into account the strong Coulomb repulsion of the charge…
Two-dimensional (2D) semi-Dirac materials feature a unique anisotropic band structure characterized by quadratic dispersion along one spatial direction and linear dispersion along the other, effectively hybridizing ordinary and Dirac…
The transition-metal dichalcogenides have attracted a lot of attention as a possible stepping-stone toward atomically thin and flexible field-effect transistors. One key parameter to describe the charge transport is the time between two…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the…
By studying the temperature-dependent behavior of electron thermal conductivity (k) in a 3.2 nm-thin film, we quantify the extremely confined defect-electron scattering and reveal the intrinsic phonon-electron scattering that is shared by…
We study the spectral function of two-leg Hubbard ladders with the time-dependent density matrix renormalization group method (tDMRG). The high-resolution spectrum displays features of spin-charge separation and a scattering continuum of…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation…
The electrical resistivity for a current moving perpendicular to layers (chains) in quasi-2D (quasi-1D) metals under an applied magnetic field of varying orientation is studied using Boltzmann transport theory. We consider the simplest…
Understanding charge transport in strongly correlated systems remains a central challenge in condensed matter physics, particularly in light of the ubiquitous linear-in-$T$ resistivity observed in strange metals across many platforms from…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…