Ab initio calculations of the oxygen-vacancy dipoles and M centers in CaF2

Computational Materials Science

Volumn 39, Issue 2, 2007, Pages 430-436

  Shi, H ^a   Eglitis, R I ^a   Borstel, G ^a  

^a UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

Ab initio calculations; Band structure; CaF2; Defects; Density functional theory

Indexed keywords

ABSORPTION; AGGLOMERATION; BAND STRUCTURE; CALCIUM COMPOUNDS; DEFECT STRUCTURES; DENSITY FUNCTIONAL THEORY; ENERGY GAP; PARAMETER ESTIMATION;

AB INITIO CALCULATIONS; NON-LOCAL CORRELATION; OXYGEN IMPURITIES;

OXYGEN VACANCIES;

EID: 33847632087     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.07.015     Document Type: Article

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