FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2047029287> ?p ?o ?g. }

• W2047029287 endingPage "084003" @default.
• W2047029287 startingPage "084003" @default.
• W2047029287 abstract "Reliable calculations of defect properties may be obtained with density functional theory (DFT) using the supercell approximation. We systematically review the known sources of error and suggest how to perform calculations of defect properties in order to minimize errors. We argue that any analytical error-correction scheme relying on electrostatic considerations alone is not appropriate to derive reliable defect formation energies, certainly not for relaxed geometries. Instead we propose finite size scaling of the calculated defect formation energies, and compare the application of this with both fully converged and 'Gamma' (Γ) point only k-point integration. We provide a recipe for practical DFT calculations which will help to obtain reliable defect formation energies and demonstrate it using examples from III–V semiconductors." @default.
• W2047029287 created "2016-06-24" @default.
• W2047029287 creator A5018397479 @default.
• W2047029287 creator A5076733925 @default.
• W2047029287 creator A5086056699 @default.
• W2047029287 date "2009-11-23" @default.
• W2047029287 modified "2023-09-30" @default.
• W2047029287 title "Density functional theory calculations of defect energies using supercells" @default.
• W2047029287 cites W1967632236 @default.
• W2047029287 cites W1970127494 @default.
• W2047029287 cites W1979544533 @default.
• W2047029287 cites W1988518074 @default.
• W2047029287 cites W1991776198 @default.
• W2047029287 cites W1997943031 @default.
• W2047029287 cites W2007395042 @default.
• W2047029287 cites W2013238986 @default.
• W2047029287 cites W2013782770 @default.
• W2047029287 cites W2015773728 @default.
• W2047029287 cites W2015873993 @default.
• W2047029287 cites W2020521333 @default.
• W2047029287 cites W2020732865 @default.
• W2047029287 cites W2022216032 @default.
• W2047029287 cites W2026901699 @default.
• W2047029287 cites W2032335865 @default.
• W2047029287 cites W2033348833 @default.
• W2047029287 cites W2036113194 @default.
• W2047029287 cites W2036667199 @default.
• W2047029287 cites W2039458572 @default.
• W2047029287 cites W2043711375 @default.
• W2047029287 cites W2045462595 @default.
• W2047029287 cites W2067128559 @default.
• W2047029287 cites W2069970015 @default.
• W2047029287 cites W2073195542 @default.
• W2047029287 cites W2074403118 @default.
• W2047029287 cites W2075699404 @default.
• W2047029287 cites W2076343123 @default.
• W2047029287 cites W2077752695 @default.
• W2047029287 cites W2086310984 @default.
• W2047029287 cites W2087235756 @default.
• W2047029287 cites W2087585288 @default.
• W2047029287 cites W2089472963 @default.
• W2047029287 cites W2091639737 @default.
• W2047029287 cites W2098432400 @default.
• W2047029287 cites W2102669771 @default.
• W2047029287 cites W2115880897 @default.
• W2047029287 cites W2127104858 @default.
• W2047029287 cites W2146406469 @default.
• W2047029287 cites W2171558057 @default.
• W2047029287 cites W2230728100 @default.
• W2047029287 doi "https://doi.org/10.1088/0965-0393/17/8/084003" @default.
• W2047029287 hasPublicationYear "2009" @default.
• W2047029287 type Work @default.
• W2047029287 sameAs 2047029287 @default.
• W2047029287 citedByCount "65" @default.
• W2047029287 countsByYear W20470292872012 @default.
• W2047029287 countsByYear W20470292872013 @default.
• W2047029287 countsByYear W20470292872014 @default.
• W2047029287 countsByYear W20470292872015 @default.
• W2047029287 countsByYear W20470292872016 @default.
• W2047029287 countsByYear W20470292872017 @default.
• W2047029287 countsByYear W20470292872018 @default.
• W2047029287 countsByYear W20470292872019 @default.
• W2047029287 countsByYear W20470292872020 @default.
• W2047029287 countsByYear W20470292872021 @default.
• W2047029287 countsByYear W20470292872022 @default.
• W2047029287 countsByYear W20470292872023 @default.
• W2047029287 crossrefType "journal-article" @default.
• W2047029287 hasAuthorship W2047029287A5018397479 @default.
• W2047029287 hasAuthorship W2047029287A5076733925 @default.
• W2047029287 hasAuthorship W2047029287A5086056699 @default.
• W2047029287 hasBestOaLocation W20470292872 @default.
• W2047029287 hasConcept C121332964 @default.
• W2047029287 hasConcept C121864883 @default.
• W2047029287 hasConcept C136498428 @default.
• W2047029287 hasConcept C152365726 @default.
• W2047029287 hasConcept C153294291 @default.
• W2047029287 hasConcept C164675345 @default.
• W2047029287 hasConcept C192562407 @default.
• W2047029287 hasConcept C2524010 @default.
• W2047029287 hasConcept C26873012 @default.
• W2047029287 hasConcept C28719098 @default.
• W2047029287 hasConcept C33923547 @default.
• W2047029287 hasConcept C62520636 @default.
• W2047029287 hasConcept C80316258 @default.
• W2047029287 hasConcept C99844830 @default.
• W2047029287 hasConceptScore W2047029287C121332964 @default.
• W2047029287 hasConceptScore W2047029287C121864883 @default.
• W2047029287 hasConceptScore W2047029287C136498428 @default.
• W2047029287 hasConceptScore W2047029287C152365726 @default.
• W2047029287 hasConceptScore W2047029287C153294291 @default.
• W2047029287 hasConceptScore W2047029287C164675345 @default.
• W2047029287 hasConceptScore W2047029287C192562407 @default.
• W2047029287 hasConceptScore W2047029287C2524010 @default.
• W2047029287 hasConceptScore W2047029287C26873012 @default.
• W2047029287 hasConceptScore W2047029287C28719098 @default.
• W2047029287 hasConceptScore W2047029287C33923547 @default.
• W2047029287 hasConceptScore W2047029287C62520636 @default.
• W2047029287 hasConceptScore W2047029287C80316258 @default.

• next