Surface half-metallicity and stability of zinc-blende CrSe: A comprehensive first-principles study

被引：4

作者：

Xiong, Lun ^{[1
,2
,3
]}

Yi, Lin ^{[1
]}

Gao, G. Y. ^{[1
]}

机构：

[1] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China

[2] Wuhan Inst Technol, Lab Opt Informat Technol, Wuhan 430073, Peoples R China

[3] Wuhan Inst Technol, Sch Sci, Wuhan 430073, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 349卷

基金：

中国国家自然科学基金;

关键词：

Half-metallicity; Surface stability; First-principles calculation; MAGNETISM; FERROMAGNETS;

D O I：

10.1016/j.jmmm.2013.08.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By means of the first principles calculations, we explore comprehensively the structural, electronic, and magnetic properties of the (001) and (110) surfaces of half-metallic zinc-blende CrSe. It is found that all the surfaces of (110) and Cr- and Se-terminated (001) preserve the bulk half-metallicity of zinc-blende CrSe. The atomic magnetic moments at the (001) surface are increased greatly compared to those in the bulk due to the break of Cr-Se bond at the (001) surface, but the changes are very slight for the case of the (110) surface due to the keep of Cr-Se bond at the (110) surface. We also show for the first time from the calculated surface energy that the Se-terminated (001) surface is energetically more stable than the (110) surface and the Cr-terminated (001) surface. The present work would be useful for the realization of half-metallic zinc-blende CrSe thin films or multilayers. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：69 / 73

页数：5

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