ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 La2CuO4, resulting in a substantial enhancement of the LSD insulating band gap for NiO, and the creation of insulating band gaps for FeO, CoO, and La2CuO4.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400840
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