Half-metallicity of (001), (110) and (111) surfaces of zinc-blende MnBi and their interfaces with HgTe: A first-principle investigation

doi:10.1016/j.jmmm.2017.09.039

IMR OpenIR

	Half-metallicity of (001), (110) and (111) surfaces of zinc-blende MnBi and their interfaces with HgTe: A first-principle investigation
	Al-zyadi, Jabbar M. Khalaf 1; Abdul-Wahhab, Nihaya H.1; Yao, Kai-Lun 2,3,4
通讯作者	Al-zyadi, Jabbar M. Khalaf(jabbar_alzyadi@yahoo.com)
	2018-01-15
发表期刊	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN	0304-8853
卷号	446 页码:221-230
摘要	A first-principle study of structural, electronic and magnetic properties of the bulk on (1 1 1), (1 1 0), and (0 0 1) surfaces of zinc-blende manganese bismuth and the MnBi/HgTe (0 0 1) and (1 1 0) interfaces is undertaken. In case of the bulk, the compound exhibits half-metallicity with an energy gap of 1.27 eV in the minority-spin direction at the equilibrium lattice constant of 6.412 angstrom. The results show that the half-metallicity of this bulk is well preserved on the surfaces considered here except for the Biterminated (0 0 1) and Mn-terminated (1 1 1) surfaces. Moreover, we find that the spin magnetic moments at the (1 1 1), (0 0 1) and (1 1 0) surfaces increase compared to those of the bulk MnBi, while they decrease on the (1 1 1), (0 0 1) and (1 1 0) subsurfaces. As we calculate the adhesion energy, it is found to be the most stable interface. We find out as will that the Bi-Te(0 0 1) configuration is the most stable between the two possible configurations of the MnBi/HgTe (0 0 1) interface. Regrettably, interfacial configurations show that the half-metallicity of bulk MnBi is ruined for all possible configurations. (C) 2017 Elsevier B.V. All rights reserved.
关键词	ZB MnBi Surface and interface First-principles calculations Half-metallic ferromagnets
DOI	10.1016/j.jmmm.2017.09.039
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000414321000032
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/125300
专题	中国科学院金属研究所
通讯作者	Al-zyadi, Jabbar M. Khalaf
作者单位	1.Univ Basrah, Coll Educ Pure Sci, Dept Phys, Basra, Iraq 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Hubei, Peoples R China 3.Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Hubei, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Al-zyadi, Jabbar M. Khalaf,Abdul-Wahhab, Nihaya H.,Yao, Kai-Lun. Half-metallicity of (001), (110) and (111) surfaces of zinc-blende MnBi and their interfaces with HgTe: A first-principle investigation[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2018,446:221-230.
APA	Al-zyadi, Jabbar M. Khalaf,Abdul-Wahhab, Nihaya H.,&Yao, Kai-Lun.(2018).Half-metallicity of (001), (110) and (111) surfaces of zinc-blende MnBi and their interfaces with HgTe: A first-principle investigation.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,446,221-230.
MLA	Al-zyadi, Jabbar M. Khalaf,et al."Half-metallicity of (001), (110) and (111) surfaces of zinc-blende MnBi and their interfaces with HgTe: A first-principle investigation".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 446(2018):221-230.