相关论文: Finite temperature electronic structure of Diamond…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
Electron spectrum of 2D and 3D antiferromagnetic metals is calculated with account of spin-fluctuation corrections within perturbation theory in the s-f exchange model. Effects of the interaction of conduction electrons with spin waves in…
Recently significant attention has been paid to magnetic-field-dependent photoluminescence (PL) features of the negatively charged nitrogen-vacancy (NV) centers in diamond. These features are used for microwave-free sensing and are…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
In the framework of the kinetic approach based on the Boltzmann equation for the phonon distribution function, we analyze phonon heat transfer in a heterostructure containing a layer of a normal metal ($ N $) and a layer of a ferromagnetic…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…
We explore the temperature-dependent plasmonic modes of an n-doped double-layer silicene system which is composed of two spatially separated single layers of silicene with a distance large enough to prevent the interlayer electron…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
The electron-phonon coupling strength in single-wall carbon nanotube (SWNT) bundles has been studied directly in the time-domain by femtosecond time-resolved photoelectron spectroscopy. We have measured the dependence of H(T_e,T_l), the…
In aluminium electrolysis cells, a ledge of frozen electrolyte is formed, attached to the sides of the cell. The control of the side ledge thickness is essential in ensuring a reasonable lifetime for the cells. Numerical modelling of the…
Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that determines the dopability of defects in semiconductors, is…
Considering screeening of electron scattering interactions in terms of the finite-temperature STLS theory and solving the linearized Boltzmann equation (with no appeal to a relaxation time approximation), we present a theoretical analysis…
We adopt the GW approximation and random phase approximation to study finite temperature effects on the inelastic mean free path and quasiparticle lifetime by directly calculating the imaginary part of the finite temperature self-energy…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
The high thermal conductivity of boron arsenide (BAs) makes it a promising material for optoelectronic applications in which thermal management is central. In this work, we study the finite temperature optoelectronic properties of BAs by…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…