Comparison of charged-defect finite-size supercell correction methods in a general framework

2009/06/06 by Hannu-Pekka Komsaand, Hannu-Pekka Komsa, Komsa, Hannu-Pekka +2
Engineering · Materials Science · Physics and Astronomy · #Advancements in Photolithography Techniques #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Integrated Circuits and Semiconductor Failure Analysis #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall

paper · pdf · doi:10.48550/arxiv.0906.1283

arxiv created 2009/06/06 · openalex publication_date 2009/06/06 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Starting from the total energy expressions within density functional theory, we are able to perform a comparison of several currently used charged-defect finite-size supercell correction schemes in a unified manner. This approach also provides a framework for a further development of corrections not only for DFT supercell calculations, but also for more advanced methods and for complex geometries. The comparison is performed for three separate defect cases: a gallium vacancy in GaAs, a beryllium interstitial in GaAs and a vacancy in diamond. We found two methods working sufficiently well for all three cases: a method which is very similar to one presented by Freysoldt, and a slightly altered potential alignment method.

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