First principles study on d0 half-metallic properties of full-Heusler compounds RbCaX2 (X=C, N, and O)

doi:10.1088/1674-1056/24/6/067102

中国物理B ›› 2015, Vol. 24 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/24/6/067102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)

高永春^a, 王啸天^b, Habib Rozale^c

a Department of Physics, College of Science, Hebei United University, Tangshan 063009, China;
b School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China;
c Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbés, 22000 Sidi-Bel-Abbés, Algeria

收稿日期:2015-01-26 修回日期:2015-03-07 出版日期:2015-06-05 发布日期:2015-06-05
基金资助:
Project supported by the Science Director Foundation Project of the National Natural Science Foundation of China (Grant No. 11347179).

First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)

Gao Yong-Chun (高永春)^a, Wang Xiao-Tian (王啸天)^b, Habib Rozale^c

a Department of Physics, College of Science, Hebei United University, Tangshan 063009, China;
b School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China;
c Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbés, 22000 Sidi-Bel-Abbés, Algeria

Received:2015-01-26 Revised:2015-03-07 Online:2015-06-05 Published:2015-06-05
Contact: Gao Yong-Chun, Wang Xiao-Tian E-mail:gaoyc1963@heuu.edu.cn;wangxt45@126.com
About author:71.20.-b; 71.20.Lp; 75.50.Cc
Supported by:
Project supported by the Science Director Foundation Project of the National Natural Science Foundation of China (Grant No. 11347179).

摘要/Abstract

摘要：

A first-principles approach is employed to study the structural, electronic, and magnetic properties of RbCaX₂ (X=C, N, and O) full-Heusler compounds. It is observed that RbCaN₂ and RbCaO₂ are new d⁰ half-metals with an integer magnetic moment of 3 μ_B and 1 μ_B in their ferrimagnetic ground states, respectively, while RbCaC₂ is a common metallic compound. Analysis of the density of states of these compounds indicates that the magnetic moment and furthermore, the half-metallicity primarily originate from the spin-polarization of the p-like states of N and O atoms. The half-metallic (HM) gaps of RbCaN₂ and RbCaO₂ are notably large; thus, the half-metallicity is robust against lattice distortion. Such materials are suitable to be grown on various semiconductor substrates. In addition, for RbCaN₂ and RbCaO₂, four possible terminations of the surface are also calculated.

关键词: d⁰ half-metallicity, electronic structure, full-Heusler compound

Abstract:

Key words: d⁰ half-metallicity, electronic structure, full-Heusler compound

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

71.20.Lp (Intermetallic compounds) 75.50.Cc (Other ferromagnetic metals and alloys)

高永春, 王啸天, Habib Rozale. First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)[J]. 中国物理B, 2015, 24(6): 67102-067102.

Gao Yong-Chun (高永春), Wang Xiao-Tian (王啸天), Habib Rozale. First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)[J]. Chin. Phys. B, 2015, 24(6): 67102-067102.

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First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)

First principles study on d⁰ half-metallic properties of full-Heusler compounds RbCaX₂ (X=C, N, and O)

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