Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements)

doi:10.1016/j.commatsci.2017.02.026

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements)
	Chen, Shaohua 1,2; Tong, Peng 3; Wu, Jie 4; Wang, Wei-Hua 1,2; Wang, Weichao 1,2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2017-05-01
卷号	132 页码:132-136
关键词	Electronic Structure Crystal Field Splitting Antiperovskites First Principles Calculations
DOI	10.1016/j.commatsci.2017.02.026
文献子类	Article
英文摘要	Antiperovskites have diverse novel physical properties and potential applications in fields of superconducting techniques, magneto-electronic devices, etc. Nevertheless, their fundamental electronic structures, such as ground state magnetic configurations and crystal field splitting, are still not yet fully understood. We thus utilize first principles calculations combining on-site Coulomb interaction of the Mn-3d orbitals to investigate the electronic and magnetic properties of the XNMn3 (X = Ni, Cu, Zn, Ga, As, Rh, Pd, Ag, In, Sn, Sb). Our results show that the Mn atoms prefer to align antiferromagnetic configuration in the ground state. Two nonequivalent Mn atoms (NEMAS) are identified in Mn6N octahedral unit. The Mn-3d orbitals with longer Mn-N bond length in the octahedron split into one doublet and three singlets, and the 3d orbitals of other Mn atoms with shorter Mn-N bond length split in five singlets, i.e. the degeneracy is completely relieved. These findings certainly offer an insight into clarifying the magnetic and electronic properties of these antipervoskites. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	TEMPERATURE-COEFFICIENT ; METALS ; RESISTIVITY ; MAGNETISM ; MANGANESE ; MN3ZNN
WOS研究方向	Materials Science
语种	英语
WOS记录号	WOS:000399609600016
资助机构	National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Key Research and Development Program of China(2016YFB0901600) ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; National Natural Science Foundation of China(21573117 ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; Natural Science Foundation of Shandong Province(ZR2014EMM009) ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 1000 Youth Talents Plan ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 11404172 ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105) ; 51322105)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33400]
专题	合肥物质科学研究院_中科院固体物理研究所
作者单位	1.Nankai Univ, Dept Elect, Tianjin 300071, Peoples R China 2.Nankai Univ, Tianjin Key Lab Photoelect Thin Film Device & Tec, Tianjin 300071, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Shandong Univ Sci & Technol, Coll Mat Sci & Engn, Qingdao 266590, Peoples R China
推荐引用方式 GB/T 7714	Chen, Shaohua,Tong, Peng,Wu, Jie,et al. Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements)[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,132:132-136.
APA	Chen, Shaohua,Tong, Peng,Wu, Jie,Wang, Wei-Hua,&Wang, Weichao.(2017).Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements).COMPUTATIONAL MATERIALS SCIENCE,132,132-136.
MLA	Chen, Shaohua,et al."Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements)".COMPUTATIONAL MATERIALS SCIENCE 132(2017):132-136.