金刚石中的指纹缺陷：振动光谱的划分
Fingerprinting defects in diamond: Partitioning the vibrational spectrum
摘要：
在这项工作中，我们提出了一个计算方案，用于隔离固体中的缺陷的振动光谱。通过量化原子投射振动光谱的缺陷特征，识别出贡献原子并确定其贡献的强度。这种方法可以用来系统地改进声子碎片的计算。更有趣的是，直接使用缺陷原子的原子投影振动光谱，可以以较低的计算成本获得收敛良好的缺陷光谱，这也包含了主机晶格相互作用。使用金刚石作为主机材料，四个测试用例的缺陷，每一个呈现出明显不同的振动行为，被认为是：一个重取代掺杂剂（Eu），两个本征缺陷（中性空位和分裂间隙），和带负电荷的N-空位中心。重掺杂剂和分裂填隙本本地化模式在低和高的频率，分别显示与主机光谱几乎没有重叠。相比之下，中性空位和N-空位中心显示出对主体光谱的上光谱范围的广泛贡献，使得它们的提取具有挑战性。独立的振动行为，主要的原子有助于缺陷光谱可以清楚地确定。它们的原子投影谱的简化导致孤立的缺陷谱。
英文摘要：
In this work, we present a computational scheme for isolating the vibrational spectrum of a defect in a solid. By quantifying the defect character of the atom-projected vibrational spectra, the contributing atoms are identified and the strength of their contribution determined. This method could be used to systematically improve phonon fragment calculations. More interestingly, using the atom-projected vibrational spectra of the defect atoms directly, it is possible to obtain a well-converged defect spectrum at lower computational cost, which also incorporates the host-lattice interactions. Using diamond as the host material, four test case defects, each presenting a distinctly different vibrational behaviour, are considered: a heavy substitutional dopant (Eu), two intrinsic defects (neutral vacancy and split interstitial), and the negatively charged N-vacancy center. The heavy dopant and split interstitial present localized modes at low and high frequencies, respectively, showing little overlap with the host spectrum. In contrast, the neutral vacancy and the N-vacancy center show a broad contribution to the upper spectral range of the host spectrum, making them challenging to extract. Independent of the vibrational behaviour, the main atoms contributing to the defect spectrum can be clearly identified. Recombination of their atom-projected spectra results in the isolated defect spectrum.
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