Two-band second moment model for transition metals and alloys

A semi-empirical formalism based on the second moment tight-binding approach, considering two bands is presented for deriving interatomic potentials for magnetic d-band materials. It incorporates an empirical local exchange interaction, which accounts for magnetic effects without increasing the computing time required for force evaluation. The consequences of applying a two-band picture to transition metal alloys and transition metal impurities is examined, which combined with evidence from ab initio calculations leads to some surprisingly simplifying conclusions. (c) 2006 Elsevier B.V. All rights reserved.