First principles study on d^0 half-metallic properties of full-Heusler compounds RbCaX_2(X=C,N,and O)  

作　　者：高永春 王啸天 Habib Rozale 

机构地区：[1]Department of Physics,College of Science,Hebei United University [2]School of Material Sciences and Engineering,Hebei University of Technology [3]Condensed Matter and Sustainable Development Laboratory,Physics Department,University of Sidi-Bel-Abbe's

出　　处：《Chinese Physics B》2015年第6期494-499,共6页中国物理B（英文版）

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

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 do 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.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 do 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.

关 键 词：d0 half-metallicity electronic structure full-Heusler compound 

分 类 号：O469[理学—凝聚态物理]