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
收藏
页码：55 / 59
页数：5
相关论文
共 50 条
  • [1] Surface half-metallicity and magnetism of CoS2(001):: A first-principles study
    Jin, YJ
    Lee, JI
    [J]. PHYSICAL REVIEW B, 2006, 73 (06)
  • [2] Half-metallicity of the inverse Heusler alloy Mn2CoAl(001) surface: A first-principles study
    Li, Jincheng
    Jin, Yingjiu
    [J]. APPLIED SURFACE SCIENCE, 2013, 283 : 876 - 880
  • [3] First-principles Study on Half-metallicity and Magnetism for Zinc-blende CrS(001) Surface
    Byun, Y.
    Lee, J. I.
    [J]. JOURNAL OF THE KOREAN MAGNETICS SOCIETY, 2005, 15 (05): : 257 - 260
  • [4] Evidence of Half-Metallicity in the AlP/CrP (001) Interface: A First-Principles Study
    Sanchez-Ovalle, Edgar D.
    Martinez-Guerra, Edgar
    Takeuchi, Noboru
    Ponce-Perez, Rodrigo
    [J]. ACS APPLIED ELECTRONIC MATERIALS, 2024, 6 (06) : 4675 - 4681
  • [5] First-principles study on half-metallicity at surface and interface of zinc-blende CrS/GaAs(001)
    Byun, Y.
    Lee, J. I.
    Jang, Y. -R.
    [J]. JOURNAL OF APPLIED PHYSICS, 2006, 99 (08)
  • [6] First-Principles Study of Half-Metallicity of Fe Nanobelts
    Wang, Sufang
    Wang, Chengyue
    Chen, Liyong
    Xie, You
    Zhang, Jianmin
    [J]. Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2021, 50 (11): : 3942 - 3948
  • [7] First-principles study on half-metallicity at surface and interface of zinc-blende CrS/GaAs (001)
    Byun, Y.
    Lee, J.I.
    Jang, Y.-R.
    [J]. Journal of Applied Physics, 2006, 99 (08):
  • [8] First-Principles Study of Half-Metallicity of Fe Nanobelts
    Wang Sufang
    Wang Chengyue
    Chen Liyong
    Xie You
    Zhang Jianmin
    [J]. RARE METAL MATERIALS AND ENGINEERING, 2021, 50 (11) : 3942 - 3948
  • [9] Half-metallicity of the bulk and (001) surface of NbFeCrAl and NbFeVGe Heusler compounds: a first-principles prediction
    Li, Y.
    Liu, G. D.
    Wang, X. T.
    Liu, E. K.
    Xi, X. K.
    Wang, W. H.
    Wu, G. H.
    Dai, X. F.
    [J]. RSC ADVANCES, 2017, 7 (50): : 31707 - 31713
  • [10] A First-Principles Study on the Half-Metallicity and Magnetism at the (001) Surfaces of the Quaternary Hensler Compound RhTiYGe
    Kim, Dong-Chul
    [J]. JOURNAL OF THE KOREAN MAGNETICS SOCIETY, 2018, 28 (05): : 174 - 179
12345