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First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se

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Caracas, R. Gonze, Xavier [UCL]

We determine the valence electron density and the electron band structure of stibnite, bismutinite, guanajuatite and antimonelite using the density functional theory. All the compounds present similar electronic properties and exhibit a quasi-1D character. We perform a detailed analysis of the charge topology, the atomic static charges and volumes.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2005
Language Anglais
Journal information "Physics and Chemistry of Minerals" - Vol. 32, no. 4, p. 295-300 (2005)
Peer reviewed yes
Publisher Springer (New York)
issn 0342-1791
e-issn 1432-2021
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Caracas, R. ; Gonze, Xavier. First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se. In: Physics and Chemistry of Minerals, Vol. 32, no. 4, p. 295-300 (2005)
Permanent URL http://hdl.handle.net/2078.1/39206