First-principles study of structural, electronic and elastic properties under pressure of calcium chalcogenides

Abstract

We present ab initio calculations for CaS, CaSe and CaTe, in the B1 (NaCl) and B2 (CsCl) phase, by means of accurate first principle total energy calculations using the all-electron full-potential linear muffin-tin orbital method FP-LMTO.The calculations are presented within the local density approximation (LDA). Results are given for structural, electronic and elastic. Good agreement is found with experimental data. The efficiency and the accuracy of this method are so appreciated to predict some properties of this kind of materials.