First-principles study of defects and phase transition in UO2

Journal of Physics Condensed Matter

Volumn 21, Issue 43, 2009, Pages

  Yu, Jianguo ^a   Devanathan, Ram ^a   Weber, William J ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

5F ELECTRONS; COULOMB REPULSIONS; DEFECT PROPERTY; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; EXTRINSIC DEFECTS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; FORMATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS; HEAT OF FORMATION; HUBBARD; INTRINSIC DEFECTS; LDA + U; MAGNETIC ORDERING; NEUTRAL DEFECTS; PROJECTOR AUGMENTED WAVES; SCHOTTKY DEFECTS; SELF-INTERACTION CORRECTIONS;

CHEMICAL POTENTIAL; CHEMICALS; DEFECTS; FISSION PRODUCTS; THERMOCHEMISTRY; XENON;

PHASE TRANSITIONS;

EID: 70449568695     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/43/435401     Document Type: Article

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