Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation.

Andersen O.K., Skriver H.L., Nohl H., Johansson B.

The authors give an introduction to the so-called atomic sphere approximation (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 they discuss the band structures of the 3d-monoxides which exhibit ionic insulating- (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 antiferromagnetic spin-polarizations have been allowed for within the local approximation to the spin-density functional formalism. They find good agreement between the calculated and observed equilibrium lattice constants even for the antiferromagnetic Mott insulators (MnO through NiO), despite the authors' incorrect description of their ground state.

Pure and Applied Chemistry, 52 93-118, 1980.

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