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

被引：118

作者：

Caracas, R ^{[1
]}

Gonze, X ^{[1
]}

机构：

[1] Catholic Univ Louvain, Unite Physicochim & Phys Mat, B-1348 Louvain, Belgium

来源：

PHYSICS AND CHEMISTRY OF MINERALS | 2005年 / 32卷 / 04期

关键词：

D O I：

10.1007/s00269-005-0470-y

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：295 / 300

页数：6

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