Structural and electronic properties of silicon carbide polytypes as predicted by exact exchange calculations

A full-potential band structure calculation within the exact exchange-optimized effective potential (EXX-OEP) approach was performed for the 3C, 6H, 15R, 4H, and 2H polytypes of SiC. The calculated lattice constants and energy band gaps were found to be in a good agreement with experimental values; therefore, the EXX-OEP method, although computationally expensive, is a viable method for solving the long-standing band gap problem of density functional theory (DFT). Throughout the paper, the results obtained using EXX-OEP are compared with those obtained using regular DFT calculations.