相关论文: Electronic structure, mechanical and thermodynamic…

Using time- and angle-resolved photoemission spectroscopy, we study the response of metallic single layer TaS$_2$ in the 1H structural modification to the generation of excited carriers by a femtosecond laser pulse. A complex interplay of…

We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…

Thermodynamic properties of the electron-positron plasma (or gas) at high and very high temperatures are investigated. To achieve this goal we have derived a number of analytical formulas for the Fermi-Dirac distribution functions (or…

We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…

In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…

The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…

The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…

The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…

The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…

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…

Thermodynamic characteristics of Fermi systems are investigated in the vicinity of a phase transition where the effective mass diverges and the single-particle spectrum becomes flat. It is demonstrated that at extremely low temperatures…

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…

In the present work, we report the experimental thermopower ($\alpha$) data for ZnV$_{2}$O$_{4}$ compound in the high temperature range 300-600 K. The value of $\alpha$ is found to be $\sim$184 and $\sim$126 $\mu$V/K at $\sim$300 and…

Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate…

The thermal stability and structural evolution of a GaN high-electron-mobility transistor (HEMT) heterostructure grown on a Si (111) substrate were investigated using in situ high-temperature X-ray diffraction (HT-XRD), reciprocal space…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

Various experimental results providing information on thermodynamic density of states in (Ga,Mn)As are analyzed theoretically assuming that holes occupy GaAs-like valence bands. Allowing for Gaussian fluctuations of magnetization, the…

Thermal conductance of a homogeneous 1D nonlinear lattice system with neareast neighbor interactions has recently been computationally studied in detail by Li et al [Eur. Phys. J. B {\bf 88}, 182 (2015)], where its power-law dependence on…

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…

High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…