First-principles calculation of point defects in uranium dioxide

Materials Transactions

Volumn 47, Issue 11, 2006, Pages 2651-2657

  Iwasawa, Misako ^a   Chen, Ying ^b   Kaneta, Yasunori ^b   Ohnuma, Toshiharu ^a   Geng, Hua Yun ^b   Kinoshita, Motoyasu ^a,c  

^a CENTRAL RESEARCH INSTITUTE OF ELECTRIC POWER INDUSTRY   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

Density functional theory; Electronic structure; First principles method; Formation energy; Generalized gradient approximation; Hubbard U correction; Lattice relaxation; Point defect; Projector augmented wave method; Uranium dioxide

Indexed keywords

ANTIFERROMAGNETISM; APPROXIMATION THEORY; PROBABILITY DENSITY FUNCTION; URANIUM DIOXIDE;

DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES METHOD; FORMATION ENERGY; GENERALIZED GRADIENT APPROXIMATION; HUBBARD U CORRECTION; LATTICE RELAXATION; PROJECTOR-AUGMENTED-WAVE METHOD;

POINT DEFECTS;

EID: 33846313200     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.47.2651     Document Type: Article

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