The electronic and magnetic structures of alpha - and beta -manganese

Abstract

Band structure calculations for alpha - and beta -Mn with 58 or 20 atoms, respectively, per unit cell are performed employing the augmented-spherical-wave (ASW) method. For the alpha -phase a collinear antiferromagnetic spin structure is assumed although some experiments suggest a canting of spins. The magnetic moments depend on the local environment of the respective atoms and are found to be in good agreement with experiments. beta -Mn is found to be a Pauli paramagnet but on the verge of ferrimagnetism. Its electric field gradients as calculated by the ASW method are within the experimental range.