The electronic and magnetic structures of stoichiometric SrCoO3: ASW calculations

Abstract

The electronic and magnetic structures of the stoichiometric ferromagnetic oxide SrCoO₃ are self-consistently calculated within the local spin-density functional theory using the augmented spherical wave (ASW) method. The influence of hybridization between the different l-states on the chemical bonding and the onset of the local magnetic moments are discussed from the site-projected densities of states (DOS) as well as from the modulation of the DOS by the sign and magnitude of the overlap integral, i.e. with the so-called crystal orbital overlap population (COOP). Agreement is found with the experimental value of magnetization per unit cell of 2.1 µ_B where moments are carried by both Co and O. In addition the magnetic exchange properties are analysed.