Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation

doi:10.1016/j.jmst.2018.09.009

IMR OpenIR

	Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation
	Wurentuya, B.1,2,3; Ma, Shuang 3; Narsu, B.3; Tegus, O.3; Zhang, Zhidong 1,2
通讯作者	Narsu, B.(nars@imnu.edu.cn)
	2019
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	35 期号:1 页码:127-133
摘要	Understanding the role of lattice vibrations on first-order magnetic transitions is essential for their fundamental description, as well as for the optimization of the related functional properties. Here, we present a first principles study on the lattice dynamics of the MnFeMnP0.5 Si-0.5 compound. The phonon spectra are obtained by Density Functional Theory (DFT) calculations in combination with frozen phonon method. DFT calculations reproduce most of the features observed in experiments including the lattice softening across the magnetic phase transition and the pronounced shift of phonon peak. The site projected phonon density of states (pDOS) shows that the local vibrations of Mn atoms have an essential contribution to the overall lattice softening. Moreover, the local lattice vibrations of Mn atoms are rather featureless in the paramagnetic state (PM) and thus the total pDOS evolution across the transition appears to be dominated by Fe. The lattice vibrations of both Fe and Mn in the PM state are very sensitive to the local environment, which shows that the magnetic order and the local chemical environment are strongly coupled in this compound. (C) 2018 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Lattice dynamics Magnetic phase transition Phonon softening First principles calculation
资助者	National Natural Science Foundation of China
DOI	10.1016/j.jmst.2018.09.009
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11464037] ; National Natural Science Foundation of China[51161017] ; National Natural Science Foundation of China[51531008]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000449263900018
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/130391
专题	中国科学院金属研究所
通讯作者	Narsu, B.
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Shenyang 110016, Liaoning, Peoples R China 3.Inner Mongolia Normal Univ, Coll Phys & Elect Informat, Hohhot 010022, Peoples R China
推荐引用方式 GB/T 7714	Wurentuya, B.,Ma, Shuang,Narsu, B.,et al. Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2019,35(1):127-133.
APA	Wurentuya, B.,Ma, Shuang,Narsu, B.,Tegus, O.,&Zhang, Zhidong.(2019).Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,35(1),127-133.
MLA	Wurentuya, B.,et al."Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 35.1(2019):127-133.