Related papers: Finite temperature electronic structure of Diamond…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
We consider the deformation potential mechanism of the electron-phonon coupling in metal films and investigate the intensity of the associated heat transfer between the electron and phonon subsystems. The focus is on the temperature region…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
We report a Raman study of the effect of temperature on the self-energies of optical phonons in a number of transition metals with hexagonal-close-packed structure. Anisotropic softening of phonon energies and narrowing of phonon linewidths…
The electronic band structure can change with temperature in Mott and Kondo insulators, even without a phase transition. Here, to clarify the underlying mechanism, the spectral function at nonzero temperature is studied. By considering…
Density functional theory has demonstrated remarkable predictive power in calculating magnetic properties at zero temperature. At finite temperatures, thermally excited phonons may affect magnetism. Efficient ab-initio methods to calculate…
The electronic quasiparticle spectrum of a ferromagnetic film is investigated within the framework of the s-f model. Starting from the exact solvable case of a single electron in an otherwise empty conduction band being exchange coupled to…
Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
We apply the muffin-tin effective medium approximation to calculate the temperature dependence of the resistivity and of the thermopower of amorphous and liquid metals. The results show unambiguously that a large resistivity is accompanied…
Photoexcitation of metallic nanostructures with short optical pulses can drive non-thermal electronic states, which, upon decay, lead to elevated electronic temperatures ($T_e \gtrapprox 1000\,\mathrm{K}$) eventually equilibrating with the…
A topological phase transition from a trivial insulator to a $\mathbb{Z}_2$ topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials, these phases are separated by a gapless Weyl semimetal…
The rate of energy transfer between electrons and phonons is investigated by a first principles framework for electron temperatures up to $T_e=50000$ K while considering the lattice at ground state. Two typical but differently complex…
We investigate the detailed electronic structure of PrCoO$_3$ and its temperature evolution using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. We observe that in addition to the correlation effect,…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
The nitrogen-vacancy (NV) center is a well utilized system for quantum technology, in particular quantum sensing and microscopy. Fully employing the NV center's capabilities for metrology requires a strong understanding of the behavior of…
In this paper, we present a study of the effects of temperature on the electron mobility in InAs/GaSb type-II superlattices (SLs) in which the band structures and wave functions are calculated by solving the K.P Hamiltonian using the…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…