Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure

The results of first-principles theoretical study of the structural, electronic and optical properties of zinc monochacogenides ZnS, ZnSe and ZnTe, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW + lo) as implemented in the WIEN2k code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, elastic constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of elastic constants, energy gaps and refractive indices are also given. The results are compared with previous theoretical calculations and the available experimental data. © 2006 Elsevier B.V. All rights reserved.