Calculated structural, elastic and electronic properties of SrCl < inf > 2 < /inf >

Abstract

Density functional calculations have been performed to obtain the structural and electronic properties as well as elastic constants of cubic SrCl2. The compound is found to be an insulator with an indirect band gap of 5.18 eV. The band gap initially increases and then decreases as a function of pressure. Calculated equilibrium properties such as lattice constant, bulk modulus and elastic constants are in good agreement with experimental studies. The calculated C44 value agrees well with experiment only when the chlorine atoms are allowed to displace under strain, indicating the importance of inner strain relaxation. From the elastic constants theoretical values of the Young's modulus, shear modulus, Poisson's ratio, sound velocities, and Debye temperature of SrCl2 are obtained. © 2007 Elsevier B.V. All rights reserved.