A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)

Bayrakci M., Colakoglu K., Deligoz E., Ciftci Y.

HIGH PRESSURE RESEARCH, vol.29, no.2, pp.187-203, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1080/08957950802526436
  • Journal Name: HIGH PRESSURE RESEARCH
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.187-203
  • Keywords: ab initio calculations, lattice dynamics, elastic properties, thermodynamic properties, mechanical properties, ALKALINE-EARTH CHALCOGENIDES, AB-INITIO CALCULATIONS, HIGH-PRESSURE, ELASTIC-CONSTANTS, CALCIUM CHALCOGENIDES, ELECTRONIC-PROPERTIES, 1ST PRINCIPLES, IONIC SOLIDS, TEMPERATURE, STABILITY
  • Gazi University Affiliated: Yes

Abstract

We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.