Fully ab initio finite-size corrections for charged-defect supercell calculations.
作者： Christoph Freysoldt , Jörg Neugebauer , Chris G. Van de Walle
DOI: 10.1103/PHYSREVLETT.102.016402
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摘要: … Comparison of correction or extrapolation schemes (see text) for the formation energy of the ž2 vacancy in diamond (plotted vs Lą1 ) in various supercells. A: bcc 1 Ā 1 Ā 1 (32 atoms); B: …
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