Structure and stability of oxygen vacancies on sub-surface, terraces, and low-coordinated surface sites of MgO: An ab initio study

Surface Science

Volumn 412-413, Issue , 1998, Pages 657-671

  Pacchioni, Gianfranco ^a   Pescarmona, Paolo ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

Ab initio quantum chemical methods and calculations; Magnesium oxides; Polycrystalline surfaces; Surface defects

Indexed keywords

COLOR CENTERS; COMPUTATIONAL METHODS; DIFFUSION IN SOLIDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; OXYGEN; PARAMAGNETISM; POLYCRYSTALLINE MATERIALS; QUANTUM THEORY;

HARTREE-FOCK MODEL; ISOTROPIC HYPERFINE COUPLING CONSTANTS; SURFACE DEFECTS;

MAGNESIA;

EID: 0032165077     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(98)00501-9     Document Type: Article

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