新季系金属间化合物R2MoSi2C （R=Y, Gd）的力学和磁性能的DFT分析

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

Journal of Magnetism and Magnetic Materials Pub Date : 2025-07-16 DOI:10.1016/j.jmmm.2025.173341

L. Hua, W.T.X. Li

引用次数: 0

摘要

在广义梯度近似(GGA) + U框架下，利用第一性原理密度泛函理论研究了R2MoSi2C （R=Y, Gd）材料的力学和磁性能。这两种材料都表现出机械稳定性和脆性。Y2MoSi2C基态磁结构为非磁性，而Gd2MoSi2C基态磁结构为铁磁性有序结构。此外，本文还讨论了Gd2MoSi2C铁磁性的来源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Study of mechanical and magnetic properties of the new quaternary intermetallic compounds R2MoSi2C (R=Y, Gd) by DFT analysis

We investigated the mechanical and magnetic properties of the materials R

_{2}

MoSi

_{2}

C (R=Y, Gd) using first-principles density functional theory within the generalized gradient approximation (GGA) + U framework. Both materials exhibit mechanical stability and brittle behavior. The ground-state magnetic structure of Y

_{2}

MoSi

_{2}

C is nonmagnetic, whereas Gd

_{2}

MoSi

_{2}

C shows ferromagnetic ordering. Furthermore, the origin of ferromagnetism in Gd

_{2}

MoSi

_{2}

C is discussed in this work.

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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.