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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Autores principales: Tengfei Cao, Angelo Bongiorno
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2017
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Acceso en línea:https://doaj.org/article/511c233798f44116aed0ca7bcc9efc45
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