Electronic structure of tin monochalcogenides from SnO to SnTe

被引：278

作者：

Lefebvre, I

Szymanski, MA

Olivier-Fourcade, J

Jumas, JC

机构：

[1] IEMN, CNRS, UMR 9929, F-59652 Villeneuve Dascq, France

[2] Univ Montpellier 2, CNRS, UMR 5617, LPMC, F-34095 Montpellier 5, France

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.58.1896

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The family of tin monochalcogenides (SnX, X=O, S, Se, or Te) is calculated in order to point out trends in properties. Electronic structures are calculated from density functional theory pseudopotential and tight-binding theories. Resulting densities of states present similar features. Calculated Sn(Ss) populations and charge-density contours are shown to be consistent with the presence of a lone pair. The lone pair is also studied from Mossbauer spectroscopy, which points out the particular case of SnO.

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页码：1896 / 1906

页数：11

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