First-principles investigates on the electronic structure and magnetic properties of 4d transition metal doped h-GaTe monolayer

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

Journal of Magnetism and Magnetic Materials Pub Date : 2025-02-21 DOI:10.1016/j.jmmm.2025.172888

Jiasheng Lv, Mengfan Chen, Yinghao Bi, Ping Wu

{"title":"First-principles investigates on the electronic structure and magnetic properties of 4d transition metal doped h-GaTe monolayer","authors":"Jiasheng Lv, Mengfan Chen, Yinghao Bi, Ping Wu","doi":"10.1016/j.jmmm.2025.172888","DOIUrl":null,"url":null,"abstract":"<div><div>The electronic structure and magnetism of 4<em>d</em> TM-atom-doped h-GaTe monolayers were investigated through first-principles calculations. The results show that doped systems with Zr, Nb, Mo, Tc, Ru, Rh, and Pd atoms exhibit magnetism. Asymmetric orbital splitting caused by hybridization between the TM-4<em>d</em> and Te-5<em>p</em> orbitals is the main cause of magnetic generation. Under the influence of spin–orbit coupling (SOC), the Rh-doped system showed largest perpendicular magnetic anisotropy (PMA) of 3.56 meV/f.u. Most of the doped magnetic systems exhibit ferromagnetic coupling, with the exception of the Tc-doped system. The high Curie temperature of 327 K for Rh-doped system was calculated by Monte Carlo (MC) simulation, showing potential for achieving room-temperature ferromagnetism. Under the combined influence of doping and biaxial strain, the magnetic semiconductor characteristics of Nb-doped system were maintained, with the magnetic moment remaining unchanged, whereas the properties of the other magnetic systems varied with strain, demonstrating the tuning effect of strain on the magnetic moment. This work provides important prospects for the application of h-GaTe in room-temperature spintronics.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"619 ","pages":"Article 172888"},"PeriodicalIF":2.5000,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnetism and Magnetic Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0304885325001192","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

The electronic structure and magnetism of 4d TM-atom-doped h-GaTe monolayers were investigated through first-principles calculations. The results show that doped systems with Zr, Nb, Mo, Tc, Ru, Rh, and Pd atoms exhibit magnetism. Asymmetric orbital splitting caused by hybridization between the TM-4d and Te-5p orbitals is the main cause of magnetic generation. Under the influence of spin–orbit coupling (SOC), the Rh-doped system showed largest perpendicular magnetic anisotropy (PMA) of 3.56 meV/f.u. Most of the doped magnetic systems exhibit ferromagnetic coupling, with the exception of the Tc-doped system. The high Curie temperature of 327 K for Rh-doped system was calculated by Monte Carlo (MC) simulation, showing potential for achieving room-temperature ferromagnetism. Under the combined influence of doping and biaxial strain, the magnetic semiconductor characteristics of Nb-doped system were maintained, with the magnetic moment remaining unchanged, whereas the properties of the other magnetic systems varied with strain, demonstrating the tuning effect of strain on the magnetic moment. This work provides important prospects for the application of h-GaTe in room-temperature spintronics.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

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.