标题： 基于SCAN和r2SCAN元GGA泛函的ADAQ方法对4H-SiC中类似NV缺陷的理论表征 显示英文标题

标题： Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals

摘要： Kohn-Sham密度泛函理论（DFT）被广泛用于筛选半导体中的色心。 虽然Perdew-Burke-Ernzerhof（PBE）泛函效率高，但在描述缺陷时往往缺乏精度。 Heyd-Scuseria-Ernzerhof（HSE）泛函更准确但计算成本高，使其在大规模筛选中不切实际。 然而，“雅各布之梯”第三级泛函在此背景下仍大多未被探索。 本研究评估了强约束适当归一化（SCAN）族的元广义梯度近似（meta-GGA）泛函作为PBE的潜在替代品，用于使用自动缺陷分析和鉴定（ADAQ）框架表征4H-SiC中的类似NV色心。 我们研究了4H-SiC中的氮、氧、氟、硫和氯空位，重点在于量子技术的应用。 我们的结果表明，SCAN和r2SCAN比PBE更准确，在较低的计算成本下接近HSE的精度。 这表明SCAN族为筛选新的色心提供了实用的改进，其计算需求与PBE相似。 显示英文摘要

摘要： Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The Heyd-Scuseria-Ernzerhof (HSE) functional is more accurate but computationally expensive, making it impractical for large-scale screening. However, third-rung functionals of "Jacob's ladder" remain largely under explored in this context. This study evaluates the Strongly Constrained and Appropriately Normed (SCAN) family of meta-GGA functionals as potential alternatives to PBE for characterizing NV-like color centers in 4H-SiC using the Automatic Defect Analysis and Qualification (ADAQ) framework. We examine nitrogen, oxygen, fluorine, sulfur, and chlorine vacancies in 4H-SiC, focusing on applications in quantum technology. Our results show that SCAN and r2SCAN achieve greater accuracy than PBE, approaching HSE's precision at a lower computational cost. This suggests that the SCAN family offers a practical improvement for screening new color centers, with computational demands similar to PBE.