The structural stability of Mn 3 Sn Heusler compound under high pressure

Pressure engineering has attracted growing interest in the understanding of structural changes and structure-property relations of layered materials. In this study, we investigated the effect of pressure on the crystal structure of Mn Sn. high-pressure X-ray diffraction experiments revealed that Mn...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2024-05, Vol.36 (19), p.195403
Main Authors: Zhang, Junran, Lu, Yunhao, Li, Yanchun
Format: Article
Language:English
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Summary:Pressure engineering has attracted growing interest in the understanding of structural changes and structure-property relations of layered materials. In this study, we investigated the effect of pressure on the crystal structure of Mn Sn. high-pressure X-ray diffraction experiments revealed that Mn Sn maintained hexagonal lattice symmetry within the pressure range of ambient to 50.4 GPa. The ratio of lattice constants is almost independent of the pressure and remains constant at 0.80, indicating a stable cell shape. Density functional theory calculations revealed the strong correlation between the crystal structure and the localization of electrons. The Mn Sn have been found in flat energy bands near the Fermi level, exhibiting a large density of states (DOS) primarily contributed by the electrons. This large DOS near the Fermi level increases the energy barrier for a phase transition, making the transition from the hexagonal phase to the tetragonal phase challenging. Our results confirm the structural stability of Mn Sn under high pressure, which is beneficial to the robustness of spintronic devices.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ad2587