Lanthanide-doped diamond: Electronic properties and magnetic analysis

IF 5.1 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-09-23 DOI:10.1016/j.diamond.2025.112865

Yu-Tao Yang , Wen-Dan Wang , Ting-Ting Tan , Dong-Sheng Li , Qi-Jun Liu

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引用次数: 0

Abstract

Diamond exhibits unique potential for stabilization of spin ordering due to its exceptionally small lattice constant (3.57 Å), providing an ideal platform for developing high-temperature resistant and radiation-tolerant spintronic devices. However, most transition element-doped diamond systems suffer from insufficient or negligible magnetic moments. The distinctive electronic configuration of lanthanide elements endows them with exceptional magnetic properties. Therefore, incorporating lanthanide atoms into diamond could effectively regulate the magnetic exchange interactions while achieving carrier spin polarization through 4f-2p orbital hybridization. This study systematically investigates the electronic structure characteristics, magnetic moment distribution, and magnetic coupling properties of eight lanthanide-doped diamond systems (Nd, Pm, Sm, Gd, Dy, Ho, Tm, and Lu). Results reveal that the defect formation energy decreases progressively with increasing 4f electron count, showing lower values than those of transition element-doped systems (Ti/S/Se/Ni/Co), thereby confirming their superior thermodynamic stability. Charge transfer from lanthanide atoms to carbon atoms occurs during doping. Except for Lu (with fully occupied 4f orbitals), all doped systems exhibit magnetic characteristics. Notably, Nd/Sm-doped structures demonstrate metallic behavior in spin-up channels and semiconducting properties in spin-down channels, achieving 100% spin polarization at the Fermi level. Magnetic calculations confirm the magnetic stability of Nd/Sm/Pm/Gd/Dy/Ho/Tm-doped systems with total magnetic moments of 4.00μ_B, 6.00μ_B, 3.00μ_B, 7.95μ_B, 6.00μ_B, and 4.99μ_B, respectively. Spin polarization analysis indicates that Nd/Sm-doped systems exhibit superior spin injection efficiency than Pm/Gd/Dy/Ho/Tm-doped counterparts. Through comprehensive analysis of electronic structures, magnetic moment distributions, and coupling characteristics, this work elucidates the electronic properties and magnetic regulation mechanisms in lanthanide-doped diamond systems, providing theoretical guidance for designing diamond-based diluted magnetic semiconductor materials.

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镧系掺杂金刚石：电子特性和磁性分析

由于其极小的晶格常数（3.57 Å），金刚石具有稳定自旋有序的独特潜力，为开发耐高温和耐辐射的自旋电子器件提供了理想的平台。然而，大多数掺杂过渡元素的金刚石体系磁矩不足或可以忽略不计。镧系元素独特的电子结构赋予它们特殊的磁性。因此，在金刚石中加入镧系元素可以有效地调节磁交换相互作用，同时通过4f-2p轨道杂化实现载流子自旋极化。本研究系统地研究了8种镧系掺杂金刚石体系（Nd、Pm、Sm、Gd、Dy、Ho、Tm和Lu）的电子结构特征、磁矩分布和磁耦合特性。结果表明，随着4f电子数的增加，缺陷形成能逐渐降低，且低于掺杂过渡元素体系（Ti/S/Se/Ni/Co）的缺陷形成能，从而证实了其优越的热力学稳定性。掺杂过程中会发生从镧系原子到碳原子的电荷转移。除了Lu（完全占据4f轨道）外，所有掺杂体系都表现出磁性特征。值得注意的是，Nd/ sm掺杂结构在自旋向上的通道中表现出金属行为，在自旋向下的通道中表现出半导体性质，在费米能级上实现了100%的自旋极化。磁计算证实了Nd/Sm/Pm/Gd/Dy/Ho/ tm掺杂体系的磁稳定性，其总磁矩分别为4.00μB、6.00μB、3.00μB、7.95μB、6.00μB和4.99μB。自旋极化分析表明，Nd/ sm掺杂体系的自旋注入效率优于Pm/Gd/Dy/Ho/ tm掺杂体系。通过对掺杂镧系金刚石体系的电子结构、磁矩分布和耦合特性的综合分析，阐明了掺杂镧系金刚石体系的电子特性和磁调节机制，为设计金刚石基稀释磁性半导体材料提供了理论指导。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.