The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

doi:10.1016/j.jmmm.2016.12.076

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy
	Song, Ting 1,2,3; Sun, Xiao-Wei 1; Tian, Jun-Hong 1,4; Wei, Xiao-Ping 1; Wan, Gui-Xin 1; Ma, Qin 2,3
刊名	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
	2017-04-15
卷号	428 页码:287-292
关键词	Electronic structure Magnetism Thermodynamic properties Mn2RuGe High pressure
ISSN号	0304-8853
DOI	10.1016/j.jmmm.2016.12.076
英文摘要	In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 angstrom. The calculated total magnetic moment of 2.01 mu(B) per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 mu(B) and -0.90 mu(B), respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Gruneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn(2)RuZ-type Heusler alloy family.
资助项目	Colleges and Universities Scientific Research Program of Gansu Province[2015B-048] ; Colleges and Universities Scientific Research Program of Gansu Province[2015B-040]
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000397200800045
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33300]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Ma, Qin
作者单位	1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 3.Lanzhou Univ Technol, Coll Mat Sci & Engn, Lanzhou 730050, Peoples R China 4.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
推荐引用方式 GB/T 7714	Song, Ting,Sun, Xiao-Wei,Tian, Jun-Hong,et al. The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2017,428:287-292.
APA	Song, Ting,Sun, Xiao-Wei,Tian, Jun-Hong,Wei, Xiao-Ping,Wan, Gui-Xin,&Ma, Qin.(2017).The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,428,287-292.
MLA	Song, Ting,et al."The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 428(2017):287-292.