322 citations · 322 across the 3 of their papers we have counts for
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cond-mat.other2005
Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant
C. W. M. Castleton, A. Hoglund, S. Mirbt
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) the lead…
cond-mat.other2005
Finite size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP
C. W. M. Castleton, S. Mirbt
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercel…