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Chin. Phys. B, 2015, Vol. 24(6): 067102    DOI: 10.1088/1674-1056/24/6/067102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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 Rozalec
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
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 μB and 1 μB 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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