Charge corrections for supercell calcula
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U. Gerstmann; P. DeΓ‘k; R. Rurali; B. Aradi; Th. Frauenheim; H. Overhof
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Article
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2003
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Elsevier Science
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English
β 188 KB
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