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Volumn 74, Issue 3, 2013, Pages 518-523
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The detailed geometrical and electronic structures of monoclinic zirconia
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Author keywords
A. Oxides; C. First principles; D. crystal field splitting; D. Electronic structure
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Indexed keywords
C. FIRST-PRINCIPLES;
COULOMB REPULSIVE INTERACTION;
COVALENT CHARACTER;
CRYSTAL-FIELD SPLITTING;
DENSITY OF STATE;
GENERALIZED GRADIENT APPROXIMATIONS;
GEOMETRICAL AND ELECTRONIC STRUCTURES;
HIGHER ENERGY REGION;
IONIC BONDS;
LOWER ENERGIES;
MONOCLINIC ZIRCONIA;
OPTIMIZED STRUCTURES;
OXYGEN LIGANDS;
PROJECTOR AUGMENTED WAVES;
ATOMS;
COMPUTATIONAL MECHANICS;
CRYSTAL SYMMETRY;
ELECTRONIC STRUCTURE;
GEOMETRY;
POSITIVE IONS;
ZIRCONIA;
ZIRCONIUM;
CRYSTAL ATOMIC STRUCTURE;
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EID: 84872799300
PISSN: 00223697
EISSN: None
Source Type: Journal
DOI: 10.1016/j.jpcs.2012.11.021 Document Type: Article |
Times cited : (28)
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References (62)
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