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Physics and Chemistry of Minerals

, Volume 32, Issue 4, pp 295–300 | Cite as

First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

  • Razvan Caracas
  • Xavier Gonze
Original papers

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.

Keywords

Charge Topology Bi2Se3 Electron Band Structure Bi2S3 Sb2S3 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

X.G. acknowledges financial support from the Belgian FNRS.

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Unité de Physico-Chimie et de Physique de MatériauxUniversité Catholique de LouvainLouvain-la-NeuveBelgium

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