First principles investigations of a "quasi-one-dimensional" charge-transfer molecular crystal: TTF-2,5Cl2BQ

Computational Materials Science

Volumn 10, Issue 1-4, 1998, Pages 325-329

  Katan, C ^a   Koenig, C ^a   Blochl P E ^b  

^a UNIVERSITÉ DE RENNES 1   (France)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Ab initio; Benzoquinone; Charge transfer; Electronic structure; Molecular crystals; TTF

Indexed keywords

CHARGE TRANSFER; ELECTRONIC STRUCTURE; MOLECULAR CRYSTALS; QUANTUM THEORY;

AB INITIO METHODS; BENZOQUINONE;

AROMATIC COMPOUNDS;

EID: 0032001318     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(97)00103-1     Document Type: Article

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