相关论文: Electronic and phononic properties of cinnabar: ab…
The effect of pressure on the zone-center optical phonon modes and the elastic properties of hafnium has been studied by both experimental (Raman scattering) and theoretical (DFT) approaches. It was found an anomaly dependence of the phonon…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Transport and thermoelectric coefficients (including also spin thermopower) of silicene nanoribbons with zigzag edges are investigated by {\it ab-initio} numerical methods. Local spin density of such nanoribbons reveals edge magnetism. Like…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
Phonon modes and their dispersion relations in ultrathin homogenous dielectric membranes are calculated using elasticity theory. The approach differs from the previous ones by a rigorous account of the effect of the film surfaces on the…
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…
The effect of electronic band curvature, i.e. the deviation from parabolicity of electronic dispersion, on de Haas-van Alphen oscillations spectra is studied. Although the oscillations amplitude remain unaffected, it is demonstrated that…
We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a…
We calculate the contribution to the doping ($n$) and temperature ($T$) dependence of the electrical resistivity of twisted bilayer graphene (TBLG) due to scattering by acoustic phonons. Our calculation retains the full Bistritzer-MacDonald…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
We theoretically study phonon-drag contribution to the thermoelectric power and hot-electron energy-loss rate in a Rashba spin-orbit coupled two-dimensional electron system (2DES) in the Bloch-Gruneisen (BG) regime. We assume that electrons…
The experimental Raman spectra of graphene exhibit a few intense two-phonon bands, which are enhanced through double-resonant scattering processes. Though there are many theoretical papers on this topic, none of them predicts the spectra…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Motivated by the successful synthesis of isolated ZrS2 and HfS2 transition metal dichalcogenide (TMD) monolayers and inspired by their nearly identical lattice constants, we construct and investigate a vertical ZrS2/HfS2 van der Waals (vdW)…
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…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Raman spectra from silicon nanostructures, recorded using excitation laser power density of 1.0 kW/cm^2, is employed here to reveal the dominance of thermal effects at temperatures higher than the room temperature. Room temperature Raman…