Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation
文献类型：期刊论文
| 作者 | Wurentuya, B.1,2,3; Ma, Shuang3; Narsu, B.3; Tegus, O.3; Zhang, Zhidong1,2 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2019 |
| 卷号 | 35期号:1页码:127-133 |
| 关键词 | Lattice dynamics Magnetic phase transition Phonon softening First principles calculation |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2018.09.009 |
| 通讯作者 | Narsu, B.(nars@imnu.edu.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000449263900018 |
| 出版者 | JOURNAL MATER SCI TECHNOL |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/130389]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Narsu, B. |
| 作者单位 | 1.Univ Chinese Acad Sci, Shenyang 110016, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat 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. |
入库方式： OAI收割
来源：金属研究所
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