Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

Journal of Chemical Physics

Volumn 134, Issue 9, 2011, Pages

  Kulik, Heather J ^a   Marzari, Nicola ^b  

^a STANFORD UNIVERSITY   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ELONGATION; COVALENT CHARACTER; EQUILIBRIUM GEOMETRIES; FIRST-PRINCIPLES; FITTING PARAMETERS; FUNCTIONALS; GEOMETRICAL CHANGES; HUBBARD; INTERACTION TERM; LINEAR GEOMETRY; SPIN-STATE; SPLITTINGS; STRUCTURE MODULATION; TRANSITION-METAL OXIDES;

GEOMETRY; MANGANESE; MOLECULES;

DENSITY FUNCTIONAL THEORY;

OXIDE; TRANSITION ELEMENT;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

OXIDES; QUANTUM THEORY; TRANSITION ELEMENTS;

EID: 79952498806     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3559452     Document Type: Article

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