First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ

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	First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ
	Feng, L ; Liu, EK ; Zhang, WX ; Wang, WH ; Wu, GH
刊名	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
	2014
卷号	351 页码:92
关键词	Half-metallicity Half-Heasler structure Electronic structure First-principles calculations
ISSN号	0304-8853
通讯作者	Feng, L (reprint author), Taiyuan Univ Technol, Dept Phys, Computat Condensed Matter Phys Lab, Minist Educ,Key Lab Adv Transducers & Intelligent, Taiyuan 030024, Peoples R China.
中文摘要	We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, 1', As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with half-Heusler structure have been predicted with the half-metallic gap of 0.07-0.67 eV. The calculations show that the formation energies for these nine half-Heusler compounds range from -1.32 to -0.12 eV/f.u., and for CoCrSi, CoCrGe, CoFeGe, CoMnSi, CoMnGe, FeMnGe and FeMnAs, the total energy differences between the half-Heusler structure and the corresponding ground-state structure are small (0.07-0.76 eV/Fu), thus it is expected that they would be realized in the form of thin films under metastable conditions for spintronic applications. The stability of the half-metallicity of CoCrGe and FeMnAs to the lattice distortion is also investigated in detail. (C) 2013 Elsevier B.V. All rights reserved.
资助信息	National Natural Science Foundation of China [51301119, 51301195, 11204201]; Natural Science Foundation for Young Scientists of Shanxi [2013021010-1]
语种	英语
公开日期	2015-04-14
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/59207]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Feng, L,Liu, EK,Zhang, WX,et al. First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2014,351:92.
APA	Feng, L,Liu, EK,Zhang, WX,Wang, WH,&Wu, GH.(2014).First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,351,92.
MLA	Feng, L,et al."First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 351(2014):92.