First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se |
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| Authors: | Razvan Caracas Xavier Gonze |
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| Institution: | (1) Unité de Physico-Chimie et de Physique de Matériaux, Université Catholique de Louvain, pl Croix du Sud 1, 1348 Louvain-la-Neuve, Belgium |
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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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