Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory

Wenqing Li, Christian F. J. Walther, Agnieszka Kuc +1

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band ga…