Impurity-Induced Magnetization of Layered Semiconductor LaCuSeO as Predicted from First-Principles Calculations

Abstract

Using the ab initio FLAPW-GGA method, we systematically examined the effects of various doping types on the magnetic and electronic properties of the layered semiconductor LaCuSeO. Magnetization of LaCuSeO induced by 3d impurities (M=Mn, Fe, and Co) in the Cu sublattice was found as a result of spontaneous spin polarization of M 3d↑↓ impurity bands. Partially filled M 3d↓ bands lie in the gap of LaCuSeO and are crossed by EF, whereas M 3d↑ bands are admixed to the top of the valence band resulting in a magnetic half-metallic behavior of these doped systems. The other possible types of doping (i.e., introduction of arsenic atoms into Se sublattice as well as the introduction of N or F atoms into an oxygen sublattice) remain the semiconductor LaCuSeO non-magnetic, but result in the transition into metallic-like state.