Structural parameters and pressure coefficients for CdS<Subscript>x</Subscript>Te<Subscript>1-x</Subscript>: FP-LAPW calculations

The structural parameters and hydrostatic pressure coefficients of CdS<Subscript>x</Subscript>Te<Subscript>1-x</Subscript> in the two phases, namely zinc-blende and NaCl as well as the transition pressures from zinc-blende to NaCl structures at various S concentrations are presented. The calculations are performed using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the local density approximation (LDA), and two developed refinements, namely the generalized gradient approximation (GGA) of Perdew et al. for the structural properties and Engel-Vosko for the band structure calculations. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. The present results regarding the studied quantities for compositions x in the 0–1 range (0 > x > 1) and for the NaCl phase are predictions and may serve as a reference for experimental work. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007