Efficient Band Gap Prediction for Solids
Abstract
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.
- Publication:
-
Physical Review Letters
- Pub Date:
- November 2010
- DOI:
- Bibcode:
- 2010PhRvL.105s6403C
- Keywords:
-
- 71.15.Dx;
- 71.15.Mb;
- 71.20.-b;
- Computational methodology;
- Density functional theory local density approximation gradient and other corrections;
- Electron density of states and band structure of crystalline solids