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Band theory and the insulating gap in CoO

1989; American Physical Society; Volume: 40; Issue: 15 Linguagem: Inglês

10.1103/physrevb.40.10632

1095-3795

M. R. Norman,

Rare-earth and actinide compounds

Results of three magnetic-polarized local-density calculations on the Mott insulator CoO are presented: (1) a spin-polarized calculation in the type-II antiferromagnetic (AF) state, (2) a spin-polarized calculation in the observed bct AF state, and (3) a moment-polarized calculation in the type-II AF state with spin-orbit coupling. In all three cases, a large density of states at the Fermi energy is found. It is concluded that the insulating behavior of CoO is intimately connected to the formation of a multideterminant ground state and is therefore outside the bounds of standard band theory.