On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: The case of Prussian Blue

Journal of Chemical Physics

Volumn 128, Issue 4, 2008, Pages

  Wojdeł, Jacek C ^a   De P R Moreira, Ib́rio ^a   Bromley, Stefan T ^a,b   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; DYES; ELECTRONIC STRUCTURE; GROUND STATE; VALENCE BANDS;

MIXED-VALENCE MATERIALS; PERIODIC DENSITY; PRUSSIAN BLUE; ULTRASOFT PSEUDOPOTENTIALS;

SINGLE CRYSTALS;

EID: 38849111987     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2824966     Document Type: Article

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