Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

Journal of Nuclear Materials

Volumn 401, Issue 1-3, 2010, Pages 124-129

  Wang, Bao Tian ^a,b   Zhang, Ping ^b,c   Song, Hongzhou ^b   Shi, Hongliang ^b,d   Li, Dafang ^b   Li, Wei Dong ^a  

^a SHANXI UNIVERSITY   (China)

^b INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^c PEKING UNIVERSITY   (China)

^d INSTITUTE OF SEMICONDUCTORS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHARGE TRANSFER; ELECTRONIC PROPERTIES; EQUILIBRIUM CONSTANTS; HYDRIDES; HYDROGEN BONDS; PHONONS; THERMODYNAMIC PROPERTIES; THORIUM;

COMPARISON WITH EXPERIMENTS; COVALENT CHARACTER; EQUILIBRIUM GEOMETRIES; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN CONCENTRATION; PHONON DISPERSION CURVES; STRUCTURAL PARAMETER;

DENSITY FUNCTIONAL THEORY;

EID: 79955777632     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2010.04.009     Document Type: Article

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