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Possible spin configurations and magnetism in BaCoO 3 perovskite
Author(s) -
López Cacheiro J.,
Iglesias M.,
Pardo V.,
Baldomir D.,
Arias J. E.
Publication year - 2002
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.10456
Subject(s) - magnetism , magnetic moment , atomic orbital , spin (aerodynamics) , condensed matter physics , density functional theory , basis set , ground state , electronic structure , plane wave , spin states , perovskite (structure) , electronic band structure , chemistry , physics , atomic physics , quantum mechanics , thermodynamics , crystallography , electron
The electronic structure, spin densities, and band structure of the perovskite BaCoO 3 have been obtained using the spin‐polarized density functional theory within the generalized‐gradient approximation and the full‐potential linearized augmented plane wave method, adding local orbitals to the basis set. Different spin configurations were estimated using the fixed‐spin–moment method. The ground state that results after a partial geometry optimization to reduce the internal forces on the structure is magnetic with the Co ions in a low‐spin state. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003