Structural and bonding properties of stannate pyrochlores: A density functional theory investigation

Computational Materials Science

Volumn 42, Issue 4, 2008, Pages 653-658

  Chen, Z J ^a   Xiao, H Y ^a,b   Zu, X T ^a   Wang, L M ^b   Gao, Fei ^c   Lian, Jie ^b   Ewing, Rodney C ^b  

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

^b UNIVERSITY OF MICHIGAN   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

DFT; Overlap population; Stannate pyrochlores; Structural properties

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; IONIC STRENGTH; MATERIALS SCIENCE; STRUCTURAL ANALYSIS;

CATION RADII; METAL OXYGEN BONDS; PYROCHLORE STRUCTURE; STANNATE PYROCHLORES;

SAMARIUM COMPOUNDS;

EID: 43049155997     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.09.019     Document Type: Article

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