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

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.

Keywords:

• ab initio calculations
• lattice dynamics
• elastic properties
• thermodynamic properties
• mechanical properties

Acknowledgements

This work was supported by the Gazi University Research Project Unit under Project No: 05/2008-16.