Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure

doi:10.1007/s10948-016-3888-1

	Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure
	Song, Ting 1,2; Tian, Jun-Hong 2,3; Ma, Qin1 ; Sun, Xiao-Wei 2; Liu, Zi-Jiang 2,4
	2017-04
发表期刊	JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
ISSN	1557-1939
卷号	30 期号:4 页码:951-958
摘要	The structural, magnetic, electronic, and elastic properties of the new Mn-based Heusler alloy Mn2RuSi at high pressure have been investigated using the firstprinciples calculations within density functional theory. Present calculations predict that Mn2RuSi in stable F (4) over bar 3m configuration is a ferrimagnet with an optimized lattice parameter 5.76 angstrom. The total spin magnetic moment is 2.01 mu B per formula unit and the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.48 and -0.66 mu B, respectively. Mn2RuSi exhibits half metallicity with an energy gap in the spin-down channels. The study of phase stability indicates that the elastic stiffness coefficients of Mn2RuSi with F (4) over bar 3m structure satisfy the traditional mechanical stability restrictions until up to 100 GPa. In addition, various mechanical properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio along with elastic wave velocitieshave also been obtained and discussed in details in the pressure range of 0-100 GPa based on the three principle elastic tensor elements C-11, C-12, and C-44 for the first time.
关键词	Electronic structure Phase stability Elastic properties Mn2RuSi alloy High pressure
DOI	10.1007/s10948-016-3888-1
收录类别	SCI ; SCIE
语种	英语
资助项目	Colleges and Universities Scientific Research Program of Gansu Province[2015B-048] ; Colleges and Universities Scientific Research Program of Gansu Province[2015B040]
WOS研究方向	Physics
WOS类目	Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000396828100016
出版者	SPRINGER
EI入藏号	20164603013775
EI主题词	Boron compounds
EI分类号	543.2 Manganese and Alloys - 547.1 Precious Metals - 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 631.1 Fluid Flow, General - 701.2 Magnetism: Basic Concepts and Phenomena - 921 Mathematics - 931 Classical Physics ; Quantum Theory ; Relativity - 951 Materials Science
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/33324
专题	材料科学与工程学院
通讯作者	Ma, Qin; Sun, Xiao-Wei
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Non Ferrous Me, Lanzhou 730050, Peoples R China; 2.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China; 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China; 4.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	Song, Ting,Tian, Jun-Hong,Ma, Qin,et al. Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,2017,30(4):951-958.
APA	Song, Ting,Tian, Jun-Hong,Ma, Qin,Sun, Xiao-Wei,&Liu, Zi-Jiang.(2017).Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure.JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,30(4),951-958.
MLA	Song, Ting,et al."Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure".JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM 30.4(2017):951-958.

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