The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulomb interactions. However, this has been omitted in the current widely adopted standard first-principles calculations, such as LDA, leading to a large deviation of calculated results. Therefore, as a comparative case study, in this paper the defects of CdTe are investigated by first-principles calculations including standard LDA and LDA + U, and we find that LDA + U gives more accurate formation energies of the neutral point defects than the standard LDA. The same trend can be found in transition energies of the charged state defects as well. These comparative analyses show that LDA + U gives better results for the defects of CdTe than the standard LDA and requires less computing resource than LAPW, indicating it should have huge potential to model supercells with large number of atoms and strong electron interactions. Moreover, a new anion interstitial defect structure is found to be more stable than the well-known tetrahedron central anion interstitial defect structure \begin{document}${\rm{Te}}_i^a$\end{document} .

中文翻译：

---

含 d 电子系统中的缺陷水平：使用 LDA 和 LDA + U 的 CdTe 比较研究

含 d 电子材料中的缺陷特性将受到不可忽略的现场库仑相互作用的强烈影响。然而，在目前广泛采用的标准第一性原理计算中，如LDA，这一点都被省略了，导致计算结果存在较大偏差。因此，作为一个比较案例研究，本文通过第一性原理计算研究了 CdTe 的缺陷，包括标准 LDA 和 LDA + U，我们发现 LDA + U 给出了比标准更准确的中性点缺陷形成能LDA。同样的趋势也可以在带电态缺陷的跃迁能中找到。这些比较分析表明，LDA + U 对 CdTe 的缺陷给出了比标准 LDA 更好的结果，并且比 LAPW 需要更少的计算资源，表明它应该具有巨大的潜力来模拟具有大量原子和强电子相互作用的超级细胞。此外，发现新的阴离子间隙缺陷结构比众所周知的四面体中心阴离子间隙缺陷结构更稳定 \begin{document}${\rm{Te}}_i^a$\end{document} 。