doi:10.1016/S0009-2614(01)00616-9
Copyright © 2001 Elsevier Science B.V. All rights reserved.
On the prediction of band gaps from hybrid functional theory
J. Muscata, A. Wander
,
, b and N. M. Harrisonb, c
a CSIRO Minerals, P.O. Box 312, Clayton South, Vic. 3169, Australia
b CLRC Daresbury Laboratory, Computer Science and Engineering Department, Daresbury, Warrington WA4 4AD, UK
c Department of Chemistry, Imperial College of Science, Technology and Medicine, London SW7 2AY, UK
Received 22 February 2001;
revised 9 May 2001.
Available online 5 July 2001.
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Abstract
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.
Fig. 1. A comparison of different theoretical approaches and observed values for the band structure of bulk silicon. GW values are indicated by squares, QMC values by circles, and experimental values by triangles. The solid lines are the B3LYP values. The data has been aligned at Γ25′.
Table 1. A comparison of observed band gaps with those calculated using the B3LYP functional for a wide range of materials

All values are given in electron volts (eV).
Table 2. A comparison of the observed band mapping of bulk silicon with that computed using correlated wavefunctions, perturbation theory, empirical and single-particle band theories

The data are in eV and have been aligned at Γ
25′.