First-principles study on the half-metallicity of CsN alloy (001) surface

被引：5

作者：

Wei, Xiao-Ping ^{[1
]}

Chu, Yan-Dong ^{[1
]}

Sun, Xiao-Wei ^{[1
]}

E, Yan ^{[1
]}

Deng, Jian-Bo ^{[2
]}

Xing, Yong-Zhong ^{[3
]}

机构：

[1] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China

[2] Lanzhou Jiaotong Univ, Dept Phys, Lanzhou 730070, Peoples R China

[3] Tianshui Normal Univ, Dept Phys, Tianshui 741000, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 363卷

关键词：

Half-metallicity; Surface; First-principles calculation; Magnetic property; ROCK-SALT; FERROMAGNETISM;

D O I：

10.1016/j.jmmm.2014.03.063

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the full-potential local orbital minimum-basis method, we investigate the structural, electronic, and magnetic properties of both the possible (0 0 1) surfaces for CsN with CsCI structure. The calculated results reveal that Cs-terminated surface is more stable than C-termination in energy. From the analysis of the spin-polarized density of states, we find that half-metallic characteristics of the bulk CsN is preserved at both the possible terminated surfaces. Moreover, we also find that the atomic magnetic moments at the (0 0 1) surfaces are greatly different from the bulk values. Finally, the surface free energy is also discussed in order to offer some hints to fabricate CsN thin film. (C) 2014 Elsevier B.V. All rights reserved

引用

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页码：55 / 59

页数：5

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