Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications

Computational Materials Science

Volumn 55, Issue , 2012, Pages 295-302

  Granas O ^a   Di Marco, I ^a   Thunstrom P ^a   Nordstrom L ^a   Eriksson, O ^a   Bjorkman T ^b   Wills, J M ^c  

^a UPPSALA UNIVERSITY   (Sweden)

^b AALTO UNIVERSITY   (Finland)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Correlated materials; Dynamical mean field theory; Fe; NiO; SmCo5

Indexed keywords

CHARGE-TRANSFER INSULATORS; CORRELATED MATERIALS; DENSITY MATRIX; DYNAMICAL MEAN-FIELD THEORY; FLUCTUATION EXCHANGES; GROUND STATE PROPERTIES; HARTREE-FOCK APPROXIMATIONS; HUBBARD; LINEAR MUFFIN-TIN ORBITAL METHOD; NIO; SMCO5; SPIN-POLARIZED; T-MATRIX;

CARRIER CONCENTRATION; CHARGE TRANSFER; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; HARTREE APPROXIMATION; IRON; MAGNETIC MOMENTS; MEAN FIELD THEORY; TIN;

MATERIALS PROPERTIES;

EID: 84855721439     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.11.032     Document Type: Article

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