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Chemical Physics Letters
Volume 342, Issues 3-4, 13 July 2001, Pages 397-401
 
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doi:10.1016/S0009-2614(01)00616-9    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2001 Elsevier Science B.V. All rights reserved.

On the prediction of band gaps from hybrid functional theory

J. Muscata, A. WanderCorresponding Author Contact Information, E-mail The Corresponding Author, 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.

Article Outline

1. Introduction
Acknowledgements
References


 
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