Accurate Description of Electronic Band gaps in CdXP_(2)(X velence Si, Ge and Sn) Ternary Pnictide Semiconductors

摘要

A comprehensive study of band gaps in CdXP_(2) (X velence Si, Ge and Sn) compounds has been presented using full potential linearized augmented plane wave (FPLAPW) method. The exchange effects are taken into account by an orbital independent modified Becke-Johnson (MBJ) potential as coupled with correlation term given by Local Density Approximation (LDA) for all the compounds. We observe that MBJLDA results for band gaps of these compounds are far better than those obtained other calculations and in very good agreement with experiments. The band structures are analyzed in terms of contributions from various electrons of these compounds.