The electronic structure of the insulating antiferromagnetic transition-metal compounds MnO, FeO, CoO, and NiO, which have been regarded as the prototypes of the concept of a Mott insulator, is discussed with use of energy-band theory based on the local-spin-density treatment of exchange and correlation. It is shown that the band structure is very sensitive to the magnetic ordering and that the ground-state magnetic ordering is special in the sense that it makes the ${e}_{g} ({x}^{2}\ensuremath{-}{y}^{2},3{z}^{2}\ensuremath{-}{r}^{2})$ band particularly narrow, which is crucial to the insulating nature of NiO. A detailed analysis is made of this particular aspect of the ground-state magnetic ordering. As for FeO and CoO, it is suggested that the population imbalance among the ${t}_{2g} (xy, yz, zx)$ orbitals induced by the intra-atomic exchange interaction may cause a gap to open at the Fermi level.
Abstract Mott insulators are identified here with ordinary magnetic insulators. The insulating gap, local moment, and effective spin hamiltonian aspects are qualitatively explai...
Photoemission and bremsstrahlung-isochromat-spectroscopy data on a cleaved NiO single crystal are presented and compared to band- and cluster-theory predictions. In contrast to ...
The oxide superconductors, particularly those recently discovered that are based on La 2 CuO 4 , have a set of peculiarities that suggest a common, unique mechanism: they tend i...
The local-density supercell impurity approach is used to calculate the excitation spectra due to the emission and absorption of a $3d$ electron in the Mott insulator NiO. Good a...
Bulk properties of the isostructural oxides MgO, NiO, and CoO have been calculated quantum chemically with periodic models and compared with experimental data from the literatur...
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