Magnetism and electronic structure in La-doped CoO: A first-principles study

Abstract

The electronic structure and magnetism of La-doped CoO systems have been studied by first-principles calculations based on density functional theory. The La dopant concentrations are set to 3.125% and 2.083%, respectively. It is found that La substitution makes the system presents a half-metallic characteristic. Interestingly, La impurity induces the density of states at Fermi level from its surrounding Co and O atoms, while La itself didn’t contribute to density of states. By changing the concentration of La dopant, the band gap and charge density of systems are changed. The total magnetic moments of all the La-doped systems are about 2.118μB, which is not dependent on the impurity concentration. The tendency of structures, band gap, density of states and magnetic moments are the same by LDA and PBE methods.