On the prediction of band gaps from hybrid functional theory

Details of the band gap and band widths within materials are of fundamental importance to a wide range of applications. A hybrid scheme is used to predict the band gaps of a variety of materials. The electronic structure of silicon is examined in some detail and comparisons with alternative theories are made. Agreement with experimentally derived band gaps is at least as good as that obtained with sophisticated correlated calculations or perturbation theories. The functional is straightforward to implement, computationally efficient and produces ground state energy surfaces which are significantly more accurate than those computed using the best gradient corrected density functionals currently in use. (C) 2001 Elsevier Science B.V. All rights reserved.