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

Ghulam Abbas, Oscar Bulancea-Lindvall, Joel Davidsson +2

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 lac…