相关论文: Anisotropic temperature-dependent lattice paramete…

Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…

Quasiharmonic lattice dynamics calculations are carried out on SiO2-TiO2 glass mixtures (TiO2 less than or equal to 20 weight percent) showing that the addition of TiO2 systematically lowers the thermal expansion of high purity fused…

We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…

This paper deals with the numerical study of a nonlinear, strongly anisotropic heat equation. The use of standard schemes in this situation leads to poor results, due to the high anisotropy. An Asymptotic-Preserving method is introduced in…

First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…

The pure-quantum self-consistent harmonic approximation, a semiclassical method based on the path-integral formulation of quantum statistical mechanics, is applied to the study of the thermodynamic behaviour of the quantum Heisenberg…

We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the anharmonic effect. We show that the Gr\"unseisen formula holds within the SCP theory by replacing the phonon…

Anisotropic thermal expansion plays a critical role in the performance and reliability of functional materials, yet its theoretical description remains limited. Here, a computational framework that reduces the calculation of thermal…

The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…

Extending the ideal MHD stability code MISHKA, a new code, MISHKA-A, is developed to study the impact of pressure anisotropy on plasma stability. Based on full anisotropic equilibrium and geometry, the code can provide normal mode analysis…

Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…

Acoustic-phonon-assisted thermalization kinetics of excitons in quantum wells (QWs) is developed for small concentrations of particles, $\rho_{\rm 2D} \lesssim 10^9$ cm$^{-1}$, when particle-particle interaction can be neglected while…

Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…

We developed a novel contactless frequency-domain approach to study thermal transport, which is particularly convenient when thermally anisotropic materials are considered. The method is based on a similar line-shaped heater geometry as…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…

Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…

ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…

The temperature and magnetic field dependence of lattice and carrier excitations in MnSi is studied in detail using inelastic light scattering. The pure symmetry components of the electronic response are derived from the polarization…