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.

引用

页码：5473 / 5482

页数：9

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