新型四元OsZrTiZ （Z = Si, Ge, Sn, Pb）合金的结构、相变、磁性和电子性能的第一性原理研究

IF 2.5 3区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Magnetism and Magnetic Materials Pub Date : 2025-06-12 DOI:10.1016/j.jmmm.2025.173260

Hao Wu, Xiao-Wei Sun, Ting Song, Shuang-Gang Xu, Wei-Wei Li

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引用次数: 0

摘要

铁磁形状记忆合金具有多种物理性能，在磁场驱动下可发生变形，在许多技术领域具有广阔的应用前景。本文报道了一种新型四聚体Heusler合金OsZrTiZ （Z = Si, Ge, Sn, Pb）的相变和半金属性质。结果表明：所有合金均为半金属，OsZrTiZ （Z = Si, Ge）发生马氏体相变，相变速率ΔEM大，能量最小值c/a分别为1.70和1.72。我们解释说，四方相能量较低是因为四方畸变削弱了过渡金属原子中d电子的局域化，导致费米能级中的态密度较低。这项工作激发了设计多功能新赫斯勒合金的灵感。

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A first-principles study of the structural, phase transition, magnetic, and electronic properties of new quaternary OsZrTiZ (Z = Si, Ge, Sn, Pb) alloys

Ferromagnetic shape memory alloys, which can be deformed under magnetic field drive, have many physical properties and are promising for applications in many technological fields. Here, we report the phase transition and half-metallic properties of a novel tetrameric Heusler alloy OsZrTiZ (Z = Si, Ge, Sn, Pb). The results show that all alloys are half-metallic and OsZrTiZ (Z = Si, Ge) undergo a martensitic phase transformation with a large ΔE_M and energy minima corresponding to c/a at 1.70 and 1.72, respectively. We explain that the lower energy of the tetragonal phase is because the tetragonal distortion weakens the localization of the d electrons in the transition metal atoms, leading to a lower density of states in the Fermi energy levels. This work inspires the design of versatile new Heusler alloys.

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来源期刊

Journal of Magnetism and Magnetic Materials 物理-材料科学：综合

CiteScore

5.30

自引率

11.10%

发文量

1149

审稿时长

59 days

期刊介绍： The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public. Main Categories: Full-length articles: Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged. In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications. The sub-section on Nanomagnetism contains articles on magnetic nanoparticles, nanowires, thin films, 2D materials and other nanoscale magnetic materials and their applications. The sub-section on Spintronics contains articles on magnetoresistance, magnetoimpedance, magneto-optical phenomena, Micro-Electro-Mechanical Systems (MEMS), and other topics related to spin current control and magneto-transport phenomena. The sub-section on Applications display papers that focus on applications of magnetic materials. The applications need to show a connection to magnetism. Review articles: Review articles organize, clarify, and summarize existing major works in the areas covered by the Journal and provide comprehensive citations to the full spectrum of relevant literature.