Electronic structures and magnetism of Cr(3)Z (Z = Si, Ge, Sb) with DO3 structures

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	Electronic structures and magnetism of Cr(3)Z (Z = Si, Ge, Sb) with DO3 structures
	Zhang, XM ; Dai, XF ; Jia, HY ; Chen, GF ; Liu, HY ; Luo, HZ ; Li, Y ; Yu, X ; Liu, GD ; Wang, WH ; Wu, GH
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2012
卷号	65 页码:456
关键词	HALF-METALLIC FERROMAGNETS HEUSLER ALLOYS CR CO 1ST-PRINCIPLES MN FE PREDICTION GA AL
ISSN号	0927-0256
通讯作者	Liu, GD: Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China.
中文摘要	The electronic structures and magnetism of the Cr(3)Z (Z = Si, Ge, Sb) compounds with a DO3 structure were investigated by the first-principle calculations. The Cr(3)Z (Z = Si, Ge, Sb) are predicted to be half-metallic ferrimagnets at their equilibrium lattice constants and retain a high spin polarisation in a quite wide range of lattice distortions. In the Cr(3)Z (Z = Si, Ge, Sb) compounds, the magnetic moments of Cr(A) and Cr(C) atoms are the same, and they are antiparallel to that of the Cr(B) atom. The total magnetic moments are -2 mu(B) per unit cell for Cr3Si and Cr3Ge and -1 mu(B) for Cr3Sb, which is consistent with the Slater-Pauling rule. (C) 2012 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	National Natural Science Foundation of China [50901027]; Hebei Province Foundation for Returness; Nature Science Foundation of Hebei Province [E2010000103]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/37201]
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	Zhang, XM,Dai, XF,Jia, HY,et al. Electronic structures and magnetism of Cr(3)Z (Z = Si, Ge, Sb) with DO3 structures[J]. COMPUTATIONAL MATERIALS SCIENCE,2012,65:456.
APA	Zhang, XM.,Dai, XF.,Jia, HY.,Chen, GF.,Liu, HY.,...&Wu, GH.(2012).Electronic structures and magnetism of Cr(3)Z (Z = Si, Ge, Sb) with DO3 structures.COMPUTATIONAL MATERIALS SCIENCE,65,456.
MLA	Zhang, XM,et al."Electronic structures and magnetism of Cr(3)Z (Z = Si, Ge, Sb) with DO3 structures".COMPUTATIONAL MATERIALS SCIENCE 65(2012):456.