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Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations

✍ Scribed by Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.


Book ID
119970889
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
183 KB
Volume
102
Category
Article
ISSN
0031-9007

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We investigate the validity of the Makov-Payne correction if applied to supercell calculations for charged defects by comparing the results of a supercell calculations with those obtained using a Green's function approach. For several defects in 3C-SiC the observed energy differences between both ca