Structural, elastic, phonon and electronic properties of a MnPd alloy

doi:10.1088/1674-1056/21/7/077102

	Structural, elastic, phonon and electronic properties of a MnPd alloy
	Wang Jun-Fei; Chen Wen-Zhou; Jiang Zhen-Yi; Zhang Xiao-Dong; Si Liang
刊名	CHINESE PHYSICS B
	2012-07-01
卷号	21 页码:5
关键词	transition metals and alloys density functional theory band structure elasticity
ISSN号	1674-1056
DOI	10.1088/1674-1056/21/7/077102
英文摘要	The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first-principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L1(0) (AFM-L1(0)) phase through the intermediate paramagnetic L1(0) (PM-L1(0)) phase has been explored theoretically. The obtained negative shear modulus C' = (C-11 - C-12)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L1(0) and AFM-L1(0) phases indicate that they are dynamically stable. However, the AFM-L1(0) phase is energetically most favorable according to the calculated total energy order, so the PM-L1(0) -> AFM-L1(0) transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L1(0) state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.
资助项目	National Natural Science Foundation of China[10647008] ; National Natural Science Foundation of China[50971099] ; Research Fund for the Doctoral Program of Higher Education, China[20096101110017]
WOS关键词	MAGNETIC TUNNEL-JUNCTIONS ; AUGMENTED-WAVE METHOD ; MAGNETORESISTIVE SENSORS ; EXCHANGE BIAS ; SPIN VALVES ; PTMN ; 1ST-PRINCIPLES ; SCHEMES ; PD
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000306558300068
资助机构	National Natural Science Foundation of China ; Research Fund for the Doctoral Program of Higher Education, China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/46531]
专题	中国科学院近代物理研究所
通讯作者	Jiang Zhen-Yi
作者单位	Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Wang Jun-Fei,Chen Wen-Zhou,Jiang Zhen-Yi,et al. Structural, elastic, phonon and electronic properties of a MnPd alloy[J]. CHINESE PHYSICS B,2012,21:5.
APA	Wang Jun-Fei,Chen Wen-Zhou,Jiang Zhen-Yi,Zhang Xiao-Dong,&Si Liang.(2012).Structural, elastic, phonon and electronic properties of a MnPd alloy.CHINESE PHYSICS B,21,5.
MLA	Wang Jun-Fei,et al."Structural, elastic, phonon and electronic properties of a MnPd alloy".CHINESE PHYSICS B 21(2012):5.