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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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/62197 |
| _version_ | 1826195973930483712 |
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| author | Chan, Maria K. Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Chan, Maria K. Ceder, Gerbrand |
| author_sort | Chan, Maria K. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T10:18:48Z |
| format | Article |
| id | mit-1721.1/62197 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:18:48Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/621972022-09-26T17:10:17Z Efficient Band Gap Prediction for Solids Chan, Maria K. Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Physics Ceder, Gerbrand Chan, Maria K. Ceder, Gerbrand 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. Eni S.p.A. (Firm) Eni-MIT Solar Frontiers Center Chesonis Family Foundation 2011-04-13T19:16:46Z 2011-04-13T19:16:46Z 2010-11 2010-03 Article http://purl.org/eprint/type/JournalArticle 0031-9007 http://hdl.handle.net/1721.1/62197 Chan, M., and G. Ceder. “Efficient Band Gap Prediction for Solids.” Physical Review Letters 105.19 (2010) : n. pag. © 2010 The American Physical Society en_US http://dx.doi.org/10.1103/PhysRevLett.105.196403 Physical review letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Chan, Maria K. Ceder, Gerbrand Efficient Band Gap Prediction for Solids |
| title | Efficient Band Gap Prediction for Solids |
| title_full | Efficient Band Gap Prediction for Solids |
| title_fullStr | Efficient Band Gap Prediction for Solids |
| title_full_unstemmed | Efficient Band Gap Prediction for Solids |
| title_short | Efficient Band Gap Prediction for Solids |
| title_sort | efficient band gap prediction for solids |
| url | http://hdl.handle.net/1721.1/62197 |
| work_keys_str_mv | AT chanmariak efficientbandgappredictionforsolids AT cedergerbrand efficientbandgappredictionforsolids |