Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
作者： C. W. M. Castleton , A. Höglund , S. Mirbt
DOI: 10.1103/PHYSREVB.73.035215
关键词:
摘要: The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) leading finite size ...
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128.84.21.199参考文章(28)
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