Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT

Abstract

Combining the SCAN and mBJ-LDA meta-GGA functionals of DFT facilitates accurate and efficient computation of physical properties of photocatalysts which is either comparable or better than computationally expansive hybrid functionals or <italic>GW</italic> methods.