在-空隙-纳米钻石中,由迁移控制的动态磁性合特性
Yamin Song1, Xuexing Lin1, Shaofen Yu1
1School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, People's Republic of China. songxy@sdu.edu.cn.
Physical chemistry chemical physics : PCCP
|September 19, 2023
概括
在钻石中使用气兴奋剂
科学领域:
- 钻石的缺陷 钻石的缺陷
- 量子计算材料是量子计算材料.
- 旋转物理 旋转物理
背景情况:
- 缺中心 (NVH) 是钻石常见的缺陷.
- 兴奋剂可以使激素移动,影响旋转合.
研究的目的:
- 为了研究NVH中心的动态磁性合.
- 了解迁移在磁性切换中的作用.
主要方法:
- 旋转极化密度函数理论 (DFT) 的计算.
- 增强采样元动力学模拟. 提升采样元动力学模拟.
主要成果:
- 的迁移产生了一个可变的磁空间 (反铁磁/AFM与铁磁/FM).
- 在C位的结合会诱导AFM合 (高达J=-1282cm−1).
- 在N位点的结会诱导FM合 (高达J = 598 cm-1).
结论:
- 观察到动态磁切换 (AFM FM) 的情况.
- 磁性合强度取决于的位置和轨道混合.
- 这项工作提供了对纳米钻石多根基缺陷动态的见解.
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