2006
DOI: 10.1103/physrevb.73.035215
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Abstract: The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that ͑a͒ the leading finite size errors are inverse linear and inverse cubic in the supercell size and ͑b͒ finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around ±0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined wi…

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