Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds

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	Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds
	Zhang, XM ; Xu, GZ ; Du, Y ; Liu, EK ; Liu, ZY ; Liu, GD ; Wang, WH ; Wu, GH
刊名	EPL
	2013
卷号	104 期号:2
ISSN号	0295-5075
通讯作者	Zhang, XM (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	By using first-principles calculations, we have systematically investigated the phase stability, magnetism and electron-filling behavior of vanadium-based inverse Heusler compounds. Our calculation results indicate that, due to the complex hybridization of the d orbitals for the vanadium atom, the electronic structures of the vanadium-based inverse Heusler compounds show two opened gaps (one locates in the spin-up channel and the other in the spin-down channel) near the Fermi level, originating from different bonding states. Based on the unique electronic structures, we proposed a generalized electron-filling rule, which can qualitatively explain the unusual change of the molecular spin magnetic moment as a function of the total number of valence electrons observed in the vanadium-based inverse Heusler compounds. Moreover, most of the vanadium-based inverse Heusler compounds have a negative formation energy, which indicates that they are promising to be synthesized experimentally. Copyright (C) EPLA, 2013
资助信息	National Basic Research Program of China (973 Program) [2012CB619405]; National Natural Science Foundation of China [51071172, 51171207, 51171206]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/57330]
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,Xu, GZ,Du, Y,et al. Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds[J]. EPL,2013,104(2).
APA	Zhang, XM.,Xu, GZ.,Du, Y.,Liu, EK.,Liu, ZY.,...&Wu, GH.(2013).Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds.EPL,104(2).
MLA	Zhang, XM,et al."Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds".EPL 104.2(2013).