First-principles calculation of defect formation energies and electronic properties in stannate pyrochlores

Journal of Applied Physics

Volumn 104, Issue 9, 2008, Pages

  Chen, Z J ^a   Xiao, H Y ^a   Zu, X T ^a   Gao, F ^b  

^a UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ERBIUM; GADOLINIUM; HOLMIUM; ION BOMBARDMENT; LANTHANUM; LUTETIUM; OXYGEN; POSITIVE IONS; SOLID STATE PHYSICS; TIN;

ANTISITE DEFECTS; BRILLOUIN ZONES; CATION DISORDERS; COVALENCY; DEFECT FORMATION ENERGIES; DIRECT BAND GAPS; FIRST-PRINCIPLES CALCULATIONS; FORMATION ENERGIES; IONIC RADIUSES; PYROCHLORES; SITE CATIONS; STANNATE; STRUCTURE CALCULATIONS; TOTAL ENERGIES;

DEFECTS;

EID: 56349159724     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3000558     Document Type: Article

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