通过 TM 和 NTM 掺杂探索 NiO 中的半金属性：LDA 和 LDA-SIC 方法的启示

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

Journal of Magnetism and Magnetic Materials Pub Date : 2024-10-01 DOI:10.1016/j.jmmm.2024.172563

A. Nfissi , R. El Fdil , A. Samih , D. Kabouchi , Z. Fadil , Chaitany Jayprakash Raorane , Ahmad A. Ifseisi , Mohamed E. Assal , E. Salmani

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引用次数: 0

摘要

本研究利用第一原理计算研究了低浓度掺杂和共掺杂钒（V）、铬（Cr）和锰（Mn）等过渡金属（TM）的氧化镍的磁特性。通过采用局域密度近似（LDA）和自相互作用校正局域密度近似（LDA-SIC），我们发现了改性氧化镍体系中明显的半金属行为。此外，在掺杂的氧化镍中引入氮会导致状态密度（DOS）发生重大变化，使材料从非半金属状态转变为明显的半金属铁磁状态。这些发现为掺杂和共掺杂氧化镍在推动自旋电子应用方面的潜力提供了宝贵的见解。

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Exploring Half-Metallicity in NiO via TM and NTM Doping: Insights from LDA and LDA-SIC approaches

This study utilizes first-principles calculations to investigate the magnetic properties of NiO doped and co-doped with transition metals (TM) such as vanadium (V), chromium (Cr), and manganese (Mn) at low concentrations. By employing local density approximation (LDA) and self-interaction corrected local density approximation (LDA-SIC), we uncover a pronounced half-metallic behavior in the modified NiO systems. Additionally, the introduction of nitrogen into the doped NiO results in a substantial shift in the density of states (DOS), transforming the material from a non-half-metallic to a distinctly half-metallic ferromagnetic state. These findings offer valuable insights into the potential of doped and co-doped NiO for advancing spintronic applications.

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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.