Ab‐initio Study of Electronic Band Structures of CdBAs_2 (B? = ?Si, Ge and Sn) Chalcopyrite Compounds

摘要

We present ab‐initio study of electronic band structures of CdBAs_2 (B? = ?Si Ge and Sn) compounds 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. The band gaps within MBJLDA are very close to corresponding experimental values. The largest band gap of 1.79 eV is found in CdSiAs_2 among these compounds. The band structures are analyzed in terms of contributions from various electrons of these compounds.