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Finite-size supercell correction schemes for charged defect calculations

✍ Scribed by Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo

Book ID
111965289
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
695 KB
Volume
86
Category
Article
ISSN
1098-0121

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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