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

Abstract

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.

Keywords: d⁰ half-metallicity electronic structure full-Heusler compound

Received: 26 January 2015
Revised: 07 March 2015
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.20.Lp	(Intermetallic compounds)
	75.50.Cc	(Other ferromagnetic metals and alloys)

Fund:

Project supported by the Science Director Foundation Project of the National Natural Science Foundation of China (Grant No. 11347179).

Corresponding Authors: 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

Cite this article:

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) 2015 Chin. Phys. B 24 067102

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

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