First-principles calculations concerning ferromagnetism in Q-carbon

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2024-11-19 DOI:10.1016/j.diamond.2024.111807

Qiang Yue , Takayoshi Yokoya , Yuji Muraoka

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Abstract

Spin-constrained first-principles calculations were performed to assess amorphous carbon systems having a density of 5.24, 5.46 or 5.63 g/cm³. The liquid quenching method was employed to produce suitable amorphous structures, and analyses of radial distribution functions, distributions of local magnetic moments and partial electronic densities of states were carried out. The system with a magnetic moment of 0.4 μ_B/atom and density of 5.63 g/cm³ was found to possess a high proportion (approximately 72.1 %) of sp³ hybridized carbon atoms. This result was in good agreement with recent experimental evaluations of ferromagnetic Q‑carbon. The simulations also indicated that unpaired electrons will be present in two types of sp² hybridized carbon atoms and that these electrons are largely responsible for ferromagnetism in Q‑carbon. The present work provides an important starting point that will assist in understanding the nature of this material and promote the study of high-density Q‑carbon materials with novel physical properties.

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有关 Q 碳铁磁性的第一原理计算

对密度为 5.24、5.46 或 5.63 g/cm3 的非晶碳体系进行了自旋约束第一原理计算。采用液态淬火法生成了合适的非晶结构，并对径向分布函数、局部磁矩分布和部分电子态密度进行了分析。结果发现，磁矩为 0.4 μB/原子、密度为 5.63 g/cm3 的体系中，sp3 杂化碳原子的比例很高（约 72.1%）。这一结果与最近对铁磁性 Q 碳的实验评估结果十分吻合。模拟还表明，两类 sp2 杂化碳原子中会出现未成对电子，这些电子是 Q 碳铁磁性的主要原因。本研究提供了一个重要的起点，有助于理解这种材料的性质，并促进具有新型物理性质的高密度 Q 碳材料的研究。

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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.