@article {Caracas2005, title = {First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se}, journal = {Physics and Chemistry of Minerals}, volume = {32}, year = {2005}, month = {Jan-07-2005}, pages = {295 - 300}, 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.}, issn = {0342-1791}, doi = {10.1007/s00269-005-0470-y}, url = {http://rruff.geo.arizona.edu/AMS/authors/Caracas\%20R}, author = {Caracas, Razvan and Gonze, Xavier} }