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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. Khalaf1; Abdul-Wahhab, Nihaya H.1; Yao, Kai-Lun2,3,4
Corresponding AuthorAl-zyadi, Jabbar M. Khalaf(jabbar_alzyadi@yahoo.com)
2018-01-15
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume446Pages:221-230
AbstractA 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.
KeywordZB MnBi Surface and interface First-principles calculations Half-metallic ferromagnets
DOI10.1016/j.jmmm.2017.09.039
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000414321000032
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/125298
Collection中国科学院金属研究所
Corresponding AuthorAl-zyadi, Jabbar M. Khalaf
Affiliation1.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
Recommended Citation
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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.
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