Efficient Band Gap Prediction for Solids

Efficient Band Gap Prediction for Solids

An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF [delta SCF]) method to infinite solids, the Δ-sol [delta-sol] method is based on total-energy differences and derived from d...

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Bibliographic Details
Main Authors: Chan, Maria K. (Contributor), Ceder, Gerbrand (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Massachusetts Institute of Technology. Department of Physics (Contributor)
Format: Article
Language:English
Published: American Physical Society, 2011-04-13T19:16:46Z.
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Summary:An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF [delta SCF]) method to infinite solids, the Δ-sol [delta-sol] method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density and generalized gradient approximations), we demonstrate a 70% reduction of mean absolute errors compared to Kohn-Sham gaps on over 100 compounds with experimental gaps of 0.5-4 eV, at computational costs similar to typical DFT calculations.
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