First-principles study of intrinsic defects in CdO

Abstract

Using the density functional theory (DFT) in the GGA and LSDA + U approximations, we studied the effect of cadmium atoms in the interstitial sites and vacancies in the oxygen and cadmium sublattices on the electronic structure of rock-salt cadmium oxide (CdO). Migration of cadmium atoms into interstitial sites was shown to be unlikely. In the presence of oxygen vacancies, the behavior of CdO remains semiconducting and nonmagnetic. Cadmium vacancies induce d0 ferromagnetism and spin-dependent conductivity, which is semiconducting for spin-up electrons and is p-type metallic for spin-down electrons. The formation energies and free energies were calculated for oxygen vacancies and metallic cadmium phase, which allowed an explanation to be offered for the large number of vacancies and the metallic phase formed during reduction in hydrogen atmosphere.