Thermal properties of BeX (X = S, Se and Te) compounds from ab initio quasi-harmonic method |
| |
Authors: | S. Laref A. Laref |
| |
Affiliation: | a Université de Lyon, Institut de Chimie de Lyon, Laboratoire de Chimie, Ecole Normale Supérieure de Lyon and CNRS, 46 Allée d’Italie, F-69364 Lyon Cedex 07, France b Physics Department, Science Faculty, University of Sidi Bel Abbes, Sidi Bel Abbes 22000, Algeria |
| |
Abstract: | We report ab initio calculations of the structure, elastic constants, lattice dynamics and thermodynamic properties of BeS, BeSe and BeTe compounds. The fully minimized structure parameters and elastic constants of BeS, BeSe and BeTe compounds are in good agreement with previous theoretical and experimental data. The density functional perturbations theory with quasi-harmonic approximation QHA methods are applied to determine the phonon dispersion relations, phonon density of states, phonon decomposition density of states, and thermal quantities. The computed thermodynamic properties such as Debye temperature is in agreement with the previous work. The vibrational entropy and constant-volume specific heat are shown for the first time. |
| |
Keywords: | Beryllium chalcogenides QHA Thermal and mechanical properties ab initio calculations |
本文献已被 ScienceDirect 等数据库收录! |
|