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: | , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society,
2011-04-13T19:16:46Z.
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| Subjects: | |
| Online Access: | Get fulltext |