Hybrid functionals and electronic structure of high‐pressure phase of CdO

Abstract

AbstractThe electronic band structure and density of states (DOS) of B2‐phase cadmium oxide (CdO) are computed following the first‐principles linear combination of atomic orbitals method applying the CRYSTAL code. The PBE correlation functional coupled with Becke's ansatz for exchange is considered for calculations. The electronic band structure and DOS are examined considering HF, B3LYP and hybrid schemes. Hybrid functionals are used with 25, 15, 10 and 5% mixing of Fock exchange with PBE‐GGA. Depending on the correlation functionals, and different mixings in the hybrid schemes, B2‐phase CdO may have an indirect positive band gap, a negative band gap or a zero gap. The effect of pd repulsion originating from pd hybridisation is visible in the calculated band structures.