Related papers: Finite temperature electronic structure of Diamond…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We present calculations for the temperature-dependent electronic structure of the ferromagnetic semiconductor EuS. A combination of a many-body evaluation of a multiband Kondo-lattice model and a first-principles T=0--bandstructure…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structure. We show that the Hall-Bardeen-Blatt theory of indirect…
The theory of the interaction of electrons with acoustic phonons in multilayer nitride-based AlN/GaN nanostructures was developed for the first time at $T\geqslant 0$ using the method of finite-temperature Green's functions and Dyson…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
We analyze the heat power $P$ between electrons and phonons in thin metallic films deposited on free-standing dielectric membranes in a temperature range in which the phonon gas has a quasi two-dimensional distribution. The quantization of…
Silicon nanocrystals (SiNCs) have been under active investigation in the last decades and have been considered as a promising candidate for many optoelectronic applications including highly-efficient solar cells. Some of the fundamental…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…