Zhang Junran, Lu Yunhao, Li Yanchun
Research Institute of Fudan University in Ningbo, 901-C1, Binhan Road No. 2, Ningbo Hangzhouwan District, Zhejiang 315336, People's Republic of China.
Academy for Engineering & Technology, Fudan University, 220 Handan Road, Shanghai 200433, People's Republic of China.
J Phys Condens Matter. 2024 Feb 15;36(19). doi: 10.1088/1361-648X/ad2587.
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 MnSn.high-pressure x-ray diffraction experiments revealed that MnSn maintained hexagonal lattice symmetry within the pressure range of ambient to 50.4 GPa. The ratio of lattice constantsis 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 ofelectrons. The MnSn has been found in flat energy bands near the Fermi level, exhibiting a large density of states (DOS) primarily contributed by theelectrons. 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 MnSn under high pressure, which is beneficial to the robustness of spintronic devices.
压力工程在理解层状材料的结构变化和结构-性能关系方面引起了越来越多的关注。在本研究中，我们研究了压力对MnSn晶体结构的影响。高压X射线衍射实验表明，在从环境压力到50.4 GPa的压力范围内，MnSn保持六方晶格对称性。晶格常数比几乎与压力无关，保持在0.80不变，表明晶胞形状稳定。密度泛函理论计算揭示了晶体结构与电子局域化之间的强相关性。已发现MnSn在费米能级附近具有平坦的能带，表现出主要由电子贡献的大态密度（DOS）。费米能级附近的这种大DOS增加了相变的能垒，使得从六方相到四方相的转变具有挑战性。我们的结果证实了MnSn在高压下的结构稳定性，这有利于自旋电子器件的稳健性。
