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Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation
Wurentuya, B.; Ma, Shuang; Narsu, B.; Tegus, O.; Zhang, Zhidong
2019
Source PublicationJOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN1005-0302
Volume35Issue:1Pages:127-133
AbstractUnderstanding 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.
KeywordLattice dynamics Magnetic phase transition Phonon softening First principles calculation
Indexed BySCI
Language英语
WOS IDWOS:000449263900018
PublisherJOURNAL MATER SCI TECHNOL
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81515
Collection中国科学院金属研究所
Recommended Citation
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.
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