Electronic Structure Of Transition Metal Compounds; Ground-State Properties Of The 3D-Monoxides In The Atomic Sphere Approximation

Abstract

We give an introduction to the so-called atomic sphere approxi- mation (ASA) for describing and computing band structures and ground-state properties of closely packed crystals. The concepts of canonical bands, potential parameters and partial pressures are explained. As an example we discuss the band structures of the 3d-monoxides which exhibit ionic in-sulating-(CaO), metallic- (TiO and VO) and antiferromagnetic insulating (MnO) behaviour. The band structures have been calculated self-consistently as functions of the lattice constants and para-, ferro-, and antiferro-magnetic spin-polarizations have been allowed for within the local approximation to the spin-density functional formalism. We find good agreement between the calculated and observed equilibrium lattice constants even for the antiferromagnetic Mott insulators (MnO through NiO), despite our incorrect description of their ground state. © IUPAC