Optimization of a hybrid exchange–correlation functional for silicon carbides

A hybrid exchange–correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 Å−1 outperforms conventional exchange–correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.