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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5460149/ https://www.ncbi.nlm.nih.gov/pubmed/28588279 http://dx.doi.org/10.1038/s41598-017-02986-5 |