Thermal properties of BeX (X = S, Se and Te) compounds from ab initio quasi-harmonic method

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.

► Structural, mechanical, phonon, and thermodynamic properties are studied for Be-chalcogenides compounds.
► DFPT and QHA calculations, phonon, and Debye model have been employed.
► Approach to predict thermodynamic properties have been employed.