701 citations
- European Spallation SourceSE25 papers
- Lund UniversitySE15 papers
- Linköping UniversitySE9 papers
- Sapienza University of RomeIT8 papers
- KTH Royal Institute of TechnologySE7 papers
- University of GlasgowGB7 papers
- Hungarian Academy of SciencesHU6 papers
- Istituto Nazionale di Fisica NucleareIT6 papers
- Jan Kochanowski UniversityPL6 papers
- HUN-REN Centre for Energy ResearchHU5 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di Roma IIT5 papers
- MAX IV LaboratorySE5 papers
Showing 2005Show all
2 papers · 1 filter
cond-mat.other2005★ 199 cited
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★ 73 cited
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…