Maximally localized Wannier functions in LaMnO 3 within PBE+U, hybrid functionals and partially self-consistent GW: An efficient route to construct abinitio tight-binding parameters for e g perovskites

Journal of Physics Condensed Matter

Volumn 24, Issue 23, 2012, Pages

  Franchini, C ^a   Kovacik R ^b,c   Marsman, M ^a   Sathyanarayana Murthy, S ^a   He, J ^a   Ederer, C ^b,d   Kresse, G ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b TRINITY COLLEGE DUBLIN   (Ireland)

^c FORSCHUNGSZENTRUM JÜLICH   (Germany)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BAND DISPERSIONS; CORRELATION EFFECT; DENSITY FUNCTIONAL THEORIES (DFT); EXCHANGE-CORRELATION KERNEL; HUBBARD; HYBRID DFT; HYBRID FUNCTIONALS; INTERACTION TERM; JAHN-TELLER; MAGNETIC PEROVSKITES; MEAN-FIELD; PARAMETERIZATIONS; TIGHT BINDING; WANNIER FUNCTIONS;

DENSITY FUNCTIONAL THEORY; INTERFACE STATES; PEROVSKITE;

HAMILTONIANS;

EID: 84861164805     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/23/235602     Document Type: Article

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