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Efficient Band Gap Prediction for Solids

2010; American Physical Society; Volume: 105; Issue: 19 Linguagem: Inglês

10.1103/physrevlett.105.196403

1092-0145

Maria K. Y. Chan, Gerbrand Ceder,

Crystal Structures and Properties

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) method to infinite solids, the Δ-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.