Role of Sr and O vacancies in Gd-doped SrTiO3: Insight from first-principles calculations

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

Journal of Magnetism and Magnetic Materials Pub Date : 2025-05-19 DOI:10.1016/j.jmmm.2025.173109

Syed Zain Mehmood , Gul Rahman , M.S. Al-Buriahi , Nissren Tamam , Imed Boukhris

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引用次数: 0

Abstract

Using first-principles calculations based on density functional theory, the effects of Gd doping, Sr, and O vacancies on the electronic structure of SrTiO₃ (STO) are investigated. Pristine STO is found to be a typical semiconductor. Formation energy calculations show that STO prefers the O-rich environment for Gd doping at Sr site. Furthermore, Gd-doped STO has about 6

μ_{B}

magnetic moment, which is mainly contributed by the f orbitals of Gd. Sr vacancy is more stable than the oxygen vacancy in STO under O-rich condition. Both vacancies also generate spin-polarized states in STO and the electronic band gap of STO is reduced. The interaction of Gd with Sr and O vacancies is also investigated and it is revealed that Sr vacancy stabilizes the Gd-doped STO at the cost of reduction in the magnetic moment of Gd-doped STO. Both Sr and O vacancies in Gd-doped STO behave as scavengers to partially quench the magnetic moment.

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Sr和O空位在gd掺杂SrTiO3中的作用：第一性原理计算的见解

利用基于密度泛函理论的第一性原理计算，研究了Gd掺杂、Sr和O空位对SrTiO3 （STO）电子结构的影响。发现质朴STO是一种典型的半导体。生成能计算表明，STO倾向于富o环境在Sr位点掺杂Gd。此外，Gd掺杂的STO的磁矩约为6 μB，主要由Gd的f轨道贡献。富氧条件下，STO中Sr空位比氧空位更稳定。两种空位都在STO中产生自旋极化态，从而减小了STO的电子带隙。研究了Gd与Sr和O空位的相互作用，发现Sr空位以降低Gd掺杂STO的磁矩为代价稳定了Gd掺杂STO。掺杂gd的STO中Sr和O空位都具有清除剂的作用，可以部分淬灭磁矩。

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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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.