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.
@article{arxiv.2501.07289,
title = {Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals},
author = {Ghulam Abbas and Oscar Bulancea-Lindvall and Joel Davidsson and Rickard Armiento and Igor A. Abrikosov},
journal= {arXiv preprint arXiv:2501.07289},
year = {2025}
}