First Principles investigation of structural properties of CaX (X=S, Se, Te)

Abstract

In the present work, the first principle investigation of structural parameters of calcium chalcogenides in NaCl and CsCl structure using Linear Combination of Atomic Orbital (LCAO) method have been presented. In structural properties the lattice constant, bulk modulus and phase transition have been presented. Our results give the good agreement with previous theoretical and experimental data.