Effect of spin-orbit coupling on the actinide dioxides AnO 2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study

Journal of Chemical Physics

Volumn 137, Issue 15, 2012, Pages

  Wen, Xiao Dong ^a   Martin, Richard L ^a   Roy, Lindsay E ^b   Scuseria, Gustavo E ^c   Rudin, Sven P ^a   Batista, Enrique R ^a   McCleskey, Thomas M ^d   Scott, Brian L ^d   Bauer, Eve ^d   Joyce, John J ^d   Durakiewicz, Tomasz ^d  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b SAVANNAH RIVER NATIONAL LABORATORY   (United States)

^c KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND INSULATORS; CHARGE-TRANSFER INSULATORS; HYBRID DENSITY FUNCTIONAL; LATTICE STRUCTURES; MANY-BODY; MOTT INSULATORS; SELF-INTERACTION CORRECTIONS; SPIN-ORBIT COUPLINGS;

AMERICIUM; CHARGE TRANSFER; ELECTRONIC DENSITY OF STATES; ENERGY GAP; MEAN FIELD THEORY; NEPTUNIUM; PLUTONIUM;

DENSITY FUNCTIONAL THEORY;

EID: 84867828060     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4757615     Document Type: Article

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