Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: An impossible compromise

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Huzak, M ^a   Deleuze, M S ^a   Hajgat, B ^a  

^a HASSELT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETICS; APPROXIMATE TREATMENT; BASIS SETS; BIPARTITE LATTICES; EDGE STATE; ELECTRONIC GROUND STATE; EXPECTED VALUES; EXTENDED SYSTEMS; FINITE WIDTH; GRAPHENE NANORIBBONS; HALF-METALLIC; HALF-METALLICITY; MANY-BODY; MANY-BODY TREATMENT; NANO-ISLANDS; NANORIBBONS; ONE DIMENSION; ORBITALS; RELATED SYSTEMS; SINGLET STATE; SPIN CONTAMINATION; STATIC AND DYNAMIC; SYSTEM SIZE; UNRESTRICTED HARTREE-FOCK;

ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; ASTROPHYSICS; ELECTRON CORRELATIONS; FERROMAGNETISM; GRAPHENE; GROUND STATE; MOLECULAR PHYSICS; NAPHTHALENE; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 80052931368     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3626554     Document Type: Article

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