Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
Abstract A new method to correct formation energies of charged defects obtained by supercell density-functional calculations is presented and applied to bulk, surface, and low-dimensional systems. The method relies on atomistic models and a polarizable force field to describe a material system and i...
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| Auteurs principaux: | , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2017
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| Accès en ligne: | https://doaj.org/article/511c233798f44116aed0ca7bcc9efc45 |
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