Electronic structure calculations for BaSxSe1-x alloys

被引：9

作者：

Feng, Zhenbao ^{[1
]}

Hu, Haiquan ^{[1
]}

Cui, Shouxin ^{[1
]}

Wang, Wenjun ^{[1
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Shandong, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 16期

关键词：

Electronic structure; BaSSe; FP-LAPW; THIN-FILMS; CHALCOGENIDES; APPROXIMATION; CONSTANTS; GROWTH;

D O I：

10.1016/j.physb.2008.11.201

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A series of first principles calculations have been carried out to study structural, electronic properties of BaSxSe1-x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a(2) (where a is lattice constant). (C) 2008 Published by Elsevier B.V.

引用

页码：2107 / 2110

页数：4

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