First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

Journal of Power Sources

Volumn 194, Issue 2, 2009, Pages 830-834

  Shi, Siqi ^a,b   Ke, Xuezhi ^c   Ouyang, Chuying ^d   Zhang, Hua ^a   Ding, Hangchen ^a   Tang, Yuanhao ^a   Zhou, Weiwei ^a   Li, Peijuan ^a   Lei, Minsheng ^d   Tang, Weihua ^a  

^a ZHEJIANG SCI TECH UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF CERAMICS   (China)

^c EAST CHINA NORMAL UNIVERSITY   (China)

^d JIANGXI NORMAL UNIVERSITY   (China)

Author keywords

Bonding nature; Ceria; First principles calculations; Lattice dynamics; Optical properties

Indexed keywords

BONDING NATURE; BORN EFFECTIVE CHARGE; CERIA; CHARGE-DENSITY; COVALENT BONDING; DIELECTRIC CONSTANTS; ELECTRON LOCALIZATION FUNCTION; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES INVESTIGATIONS; LATTICE DYNAMICAL PROPERTIES; LATTICE DYNAMICS; LDA + U; PHONON DISPERSION CURVES;

CERIUM; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; LATTICE VIBRATIONS; LIGHT TRANSMISSION; LITHIUM BATTERIES; SOLID STATE PHYSICS; SOLIDS; WAVE FUNCTIONS;

OPTICAL PROPERTIES;

EID: 69449085859     PISSN: 03787753     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpowsour.2009.06.031     Document Type: Article

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