A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)

Tuncel E., Colakoglu K., Deligoz E., Ciftci Y.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol.70, no.2, pp.371-378, 2009 (SCI-Expanded) identifier identifier


Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (132) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. (C) 2008 Elsevier Ltd. All rights reserved.