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

Caracas, R.;Gonze, Xavier
(2005) Physics and Chemistry of Minerals — Vol. 32, n° 4, p. 295-300 (2005)

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Abstract
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.
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Caracas, R., & Gonze, X. (2005). First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se. Physics and Chemistry of Minerals, 32(4), 295-300. https://doi.org/10.1007/s00269-005-0470-y (Original work published 2005)