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Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
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 its dielec...
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| Publicat a: | Sci Rep |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Publishing Group UK
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5460149/ https://ncbi.nlm.nih.gov/pubmed/28588279 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-02986-5 |
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