Structural, elastic, electronic and optical properties of CsMCl3 (M=Zn, Cd)

FP-LAPW calculations have performed in the framework of density functional theory (DFT) to compute the structural, elastic, electronic and optical properties of cubic CsMCl3(M=Cd, Zn) compounds under pressure. The generalized gradient approximation (GGA) schemes proposed by Wu and Cohen (WC) and modified Becke-Johnson (mBJ) have been utilized for these calculations. The computed GGA-lattice parameter for CsCdCl3 is in excellent agreements with the experimental data. The computed elastic constants reveal that both compounds are elastically stable and ductile in nature. Energy band structure shows that CsZnCl3 and CsCdCl3 are Gamma-R indirect band gap insulators. Optical properties such as complex dielectric function, refractive index, extinction coefficient, reflectivity, energy loss function, optical conductivity and absorption coefficient for incident photon energy up to 48 eV have been predicted. (c) 2013 Elsevier B.V. All rights reserved.