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Hund's second rule and the electronic structure of transition‐metal oxides
Author(s) -
Norman M. R.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400840
Subject(s) - non blocking i/o , condensed matter physics , electronic structure , electronic band structure , band gap , transition metal , polarization (electrochemistry) , density functional theory , chemistry , electronic band , crystal structure , basis (linear algebra) , materials science , crystallography , computational chemistry , physics , biochemistry , geometry , mathematics , catalysis
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 2 CuO 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 2 CuO 4 .