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 µB where moments are carried by both Co and O. In addition the magnetic exchange properties are analysed.
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