相关论文: Electronic structure, mechanical and thermodynamic…

Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density and pressure equations of state for an…

The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…

The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…

The electron band structure of graphene on SrTiO3 substrate has been investigated as a function of temperature. The high-resolution angle-resolved photoemission study reveals that the spectral width at Fermi energy and the Fermi velocity of…

The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…

Theoretical prediction of the thermal conductivity $\kappa$ of metal-like electron-ion systems would be greatly simplified if a convenient generalization of the Lorentz number $L_N$ for arbitrary temperatures ($T$) and densities were…

Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy…

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…

Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…

The electronic structure of some low index surfaces for martensitic B19'-TiNi and B19-TiPd were investigated using the full-potential linearized augmented plane wave method. The alteration of the electronic structure upon martensitic…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…

The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…

In this paper, we report results of the first studies on the thermoelectric power (TEP) of the magnetic heusler alloy Ni$_{2.19}$Mn$_{0.81}$Ga. We explain the observed temperature dependence of the TEP in terms of the crystal field (CF)…

Thermal transport in high-electron-mobility-transistor (HEMT) structures grown on 4H-SiC substrates by metalorganic-vapour-phase epitaxy (MOCVD) is systematically investigated. The thermal conductivity of the GaN channel and AlN buffer…

We measured the temperature and fluence dependence of the time-resolved photoinduced optical reflectivity in a decagonal Al_{71.9}Ni_{11.1}Co_{17.0} quasicrystal. We find no evidence for the relaxation of a hot thermalized electron gas as…

The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural…

Temperature variations of the heat capacity (C) are studied in a low temperature regime for 2D-, and 3D-systems with N~100-10000 treated as a canonical ensemble of N-noninteracting fermions. The analysis of C is performed by introducing…

Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…