R.J. Gambino, N.R. Stemple, et al.
Journal of Physics and Chemistry of Solids
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 eg (x2-y2,3z2-r2) 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 t2g (xy, yz, zx) orbitals induced by the intra-atomic exchange interaction may cause a gap to open at the Fermi level. © 1984 The American Physical Society.
R.J. Gambino, N.R. Stemple, et al.
Journal of Physics and Chemistry of Solids
C.M. Brown, L. Cristofolini, et al.
Chemistry of Materials
Corneliu Constantinescu
SPIE Optical Engineering + Applications 2009
R.D. Murphy, R.O. Watts
Journal of Low Temperature Physics