粘合特征作为光学活性缺陷中黄瑞斯因子的描述符
Fatimah Habis1,2, Yuanxi Wang1
1Department of Physics, University of North Texas, Denton, Texas 76207, United States.
The journal of physical chemistry letters
|February 19, 2026
概括
我们开发了一种新的基于轨道的描述器,以高效地估计电子-声声合 (黄瑞斯因子) 的缺陷. 这种方法简化了量子应用程序的计算,如量子比特和量子发射器.
科学领域:
- 材料科学 材料科学 材料科学
- 量子计算是一种量子计算.
- 固态物理 固态物理
背景情况:
- 用黄瑞斯 (HR) 因子量化的电子 - 声子合控制了缺陷激发状态的动态.
- 准确的HR因子计算是计算密集的,缺乏设计原则.
- 对于量子技术,如量子比特和量子发射器,特定的人力资源因素的缺陷至关重要.
研究的目的:
- 开发一种有效和合理的方法来估计人力资源因素.
- 为了实现量子应用的高通量选缺陷.
- 为了规避复杂的兴奋状态放松和声计算.
主要方法:
- 使用地面状态密度函数理论开发了一个基于轨道的描述器.
- 使用晶体轨道汉密尔顿种群量化了描述符.
- 采用基态变形技术来估计HR因子.
主要成果:
- 成功合理化并有效估计了hBN缺陷和钻石NV-中心的HR因素.
- 证明描述符绕过了兴奋状态放松和全声计算的需要.
- 建立了轨道结合特征和电子-音声合之间的联系.
结论:
- 基于轨道的描述器为HR因素提供了一个合理的设计原则.
- 这种方法显著降低了确定缺陷属性的计算成本.
- 这种方法对用于自旋量子位和单光子发射器的材料的高通量计算选具有前景.
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