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Oxygen behavior in NiO
Author(s) -
Kamal M.,
Debza Y.,
Hugel J.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221930115
Subject(s) - linear combination of atomic orbitals , atomic orbital , coulomb , non blocking i/o , extension (predicate logic) , oxygen , condensed matter physics , chemistry , cubic harmonic , spin (aerodynamics) , atomic physics , physics , quantum mechanics , thermodynamics , electron , computer science , biochemistry , catalysis , programming language
The behavior of the 2p functions is studied in NiO within the local spin density approximation (LSDA) based on an LCAO representation. The ionicity is related to the spatial extension of the 2p orbitals and increases when the oxygen orbitals spread out. The corrected LSDA + U version enhances both the ionicity and the spin moment. As a result the intrasite Coulomb interaction U shrinks the d orbitals and extends the 2p functions.