THE ELECTRONIC AND MAGNETIC-STRUCTURES OF ALPHA-MANGANESE AND BETA-MANGANESE

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 the 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.