Ze-Liang Liu

Complementary Employment of Shell DFT-1/2 and HSE06 for Defect State Calculations in InP

Defect calculations for semiconductors demand both large supercells and accurate electronic structures, posing a significant challenge to first-principles methods. Conventional density functional theory (DFT) with local or semi-local exchange-correlation functionals severely underestimates the band gap, whereas hybrid...