Hund`s second rule and the electronic structure of transition-metal oxides
Conference
·
OSTI ID:39230
- Argonne National Lab., IL (United States)
An orbital polarization (Hund`s second rule) correction to local spin density (LSD) theory is developed in both a spherical harmonic basis and in a crystal field basis, and applied to the electronic band structure of FeO, CoO, NiO, and La{sub 2}CuO{sub 4}, resulting in a substantial enhancement of the LSD insulating band gap for NiO, and the creation of insulating band gaps for FeO, CoO, and La{sub 2}CuO{sub 4}.
- Research Organization:
- Wiley (John) and Sons, New York, NY (United States)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 39230
- Report Number(s):
- CONF-910333-Pt.1; TRN: 95:002920-0003
- Resource Relation:
- Conference: 31. Sanibel symposium on quantum theory projects, St. Augustine, FL (United States), 9-16 Mar 1991; Other Information: PBD: 1991; Related Information: Is Part Of Quantum Chemistry Symposium No. 25: Proceedings; Loewdin, P.O.; Oehrn, N.Y.; Sabin, J.R.; Zerner, M.C. [eds.]; PB: 750 p.
- Country of Publication:
- United States
- Language:
- English
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