The calculated electronic and magnetic properties of the tetragonal transition-metal semi-borides

Using the augmented spherical wave method, the authors calculate the electronic structure of the transition-metal semi-borides of the form TM 2 B (TM identical to Ti, Cr, Mn, Fe, Co, Ni or Mo) in the Al 2 Cu structure. Besides the transition-metal-transition-metal interaction, the bonding mechanism exhibits also TM d-B p hybridisation which also influences the formation of a magnetic moment in Fe 2 B and Co 2 B. The calculated magnetic moments and hyperfine field are in agreement with experiment.