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...
Main Authors: | Chan, Maria K., Ceder, Gerbrand |
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Other Authors: | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
Format: | Article |
Language: | en_US |
Published: |
American Physical Society
2011
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Online Access: | http://hdl.handle.net/1721.1/62197 |
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