First-Principles Study of the Half-Metallic Properties of (001), (110), and (111) Surfaces of RbSe in the CsCl Structure

被引：0
|
作者：
O. R. Jolayemi
B. I. Adetunji
I. J. Onuorah
J. O. A. Idiodi
机构：
[1] University of Benin,Department of Physics
[2] Bells University of Technology,Department of Physics
[3] University of Parma,Department of Physics
来源：
Journal of Electronic Materials | 2021年 / 50卷
关键词：
Half-metallicity; surfaces; Quantum ESPRESSO;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We extend the study on the half-metallic ferromagnetism in bulk caesium chloride RbSe compound [H. Xie, R. Ma, Q. Gao, L. Li, and J. Deng, Chemical Physics Letters 661, 89–93 (2016)] to the (001), (110) and (111) surfaces using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with plane wave method implemented in the Quantum ESPRESSO package. All of the surfaces we investigated preserve the half-metallicity of the bulk structure. However, the Rb-terminated (001) surface is most feasible to fabricate half-metallic CsCl-type RbSe thin film.
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页码：5473 / 5482
页数：9
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