Matches in SemOpenAlex for { <https://semopenalex.org/work/W2037036632> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W2037036632 endingPage "418" @default.
- W2037036632 startingPage "414" @default.
- W2037036632 abstract "The ab initio unrestricted Hartree-Fock (UHF) method with inclusion of a SCF Madelung potential has been applied to the YBa2Cu3O7 cluster. Mulliken's population analysis and Edwald's lattice summation technique are used for the evaluation of the Madelung potential. Approximately equivalent charge distributions on the crystal-symmetry-related atoms have been obtained. The results show that Ba atoms are fully ionized to the form Ba2+, while Y has a net charge +2.63, indicating 0.37 valence electron on it. Y is covalently bound to its neighboring oxygen atoms with moderate strength, hence Y is not strictly separated from the neighboring CuO2 planes, and it may play a significant role as a polarizable subunit." @default.
- W2037036632 created "2016-06-24" @default.
- W2037036632 creator A5051380367 @default.
- W2037036632 creator A5067097017 @default.
- W2037036632 creator A5088068064 @default.
- W2037036632 date "1994-12-01" @default.
- W2037036632 modified "2023-10-17" @default.
- W2037036632 title "Calculation of the electron distribution of the YBa2Cu3O7 cluster using a SCF Madelung potential" @default.
- W2037036632 cites W1708984004 @default.
- W2037036632 cites W1966182479 @default.
- W2037036632 cites W1970533070 @default.
- W2037036632 cites W1973663126 @default.
- W2037036632 cites W1988663583 @default.
- W2037036632 cites W1995007230 @default.
- W2037036632 cites W2011995418 @default.
- W2037036632 cites W2021593288 @default.
- W2037036632 cites W2022592542 @default.
- W2037036632 cites W2029247285 @default.
- W2037036632 cites W2032551484 @default.
- W2037036632 cites W2044490585 @default.
- W2037036632 cites W2047991423 @default.
- W2037036632 cites W2054646631 @default.
- W2037036632 cites W2060196625 @default.
- W2037036632 cites W2060317042 @default.
- W2037036632 cites W2066764094 @default.
- W2037036632 cites W2068481323 @default.
- W2037036632 cites W2068617439 @default.
- W2037036632 doi "https://doi.org/10.1016/0009-2614(94)01178-8" @default.
- W2037036632 hasPublicationYear "1994" @default.
- W2037036632 type Work @default.
- W2037036632 sameAs 2037036632 @default.
- W2037036632 citedByCount "11" @default.
- W2037036632 crossrefType "journal-article" @default.
- W2037036632 hasAuthorship W2037036632A5051380367 @default.
- W2037036632 hasAuthorship W2037036632A5067097017 @default.
- W2037036632 hasAuthorship W2037036632A5088068064 @default.
- W2037036632 hasConcept C113603373 @default.
- W2037036632 hasConcept C115624301 @default.
- W2037036632 hasConcept C121332964 @default.
- W2037036632 hasConcept C131468747 @default.
- W2037036632 hasConcept C139287275 @default.
- W2037036632 hasConcept C147120987 @default.
- W2037036632 hasConcept C164866538 @default.
- W2037036632 hasConcept C168900304 @default.
- W2037036632 hasConcept C178790620 @default.
- W2037036632 hasConcept C184779094 @default.
- W2037036632 hasConcept C185592680 @default.
- W2037036632 hasConcept C186717277 @default.
- W2037036632 hasConcept C199360897 @default.
- W2037036632 hasConcept C26873012 @default.
- W2037036632 hasConcept C2781442258 @default.
- W2037036632 hasConcept C32909587 @default.
- W2037036632 hasConcept C38649801 @default.
- W2037036632 hasConcept C41008148 @default.
- W2037036632 hasConcept C41999313 @default.
- W2037036632 hasConcept C62520636 @default.
- W2037036632 hasConcept C8010536 @default.
- W2037036632 hasConceptScore W2037036632C113603373 @default.
- W2037036632 hasConceptScore W2037036632C115624301 @default.
- W2037036632 hasConceptScore W2037036632C121332964 @default.
- W2037036632 hasConceptScore W2037036632C131468747 @default.
- W2037036632 hasConceptScore W2037036632C139287275 @default.
- W2037036632 hasConceptScore W2037036632C147120987 @default.
- W2037036632 hasConceptScore W2037036632C164866538 @default.
- W2037036632 hasConceptScore W2037036632C168900304 @default.
- W2037036632 hasConceptScore W2037036632C178790620 @default.
- W2037036632 hasConceptScore W2037036632C184779094 @default.
- W2037036632 hasConceptScore W2037036632C185592680 @default.
- W2037036632 hasConceptScore W2037036632C186717277 @default.
- W2037036632 hasConceptScore W2037036632C199360897 @default.
- W2037036632 hasConceptScore W2037036632C26873012 @default.
- W2037036632 hasConceptScore W2037036632C2781442258 @default.
- W2037036632 hasConceptScore W2037036632C32909587 @default.
- W2037036632 hasConceptScore W2037036632C38649801 @default.
- W2037036632 hasConceptScore W2037036632C41008148 @default.
- W2037036632 hasConceptScore W2037036632C41999313 @default.
- W2037036632 hasConceptScore W2037036632C62520636 @default.
- W2037036632 hasConceptScore W2037036632C8010536 @default.
- W2037036632 hasIssue "4-5" @default.
- W2037036632 hasLocation W20370366321 @default.
- W2037036632 hasOpenAccess W2037036632 @default.
- W2037036632 hasPrimaryLocation W20370366321 @default.
- W2037036632 hasRelatedWork W1982856928 @default.
- W2037036632 hasRelatedWork W1984040405 @default.
- W2037036632 hasRelatedWork W2018138959 @default.
- W2037036632 hasRelatedWork W2025932527 @default.
- W2037036632 hasRelatedWork W2034351722 @default.
- W2037036632 hasRelatedWork W2037036632 @default.
- W2037036632 hasRelatedWork W2065252828 @default.
- W2037036632 hasRelatedWork W2119559968 @default.
- W2037036632 hasRelatedWork W2122439549 @default.
- W2037036632 hasRelatedWork W2129037236 @default.
- W2037036632 hasVolume "230" @default.
- W2037036632 isParatext "false" @default.
- W2037036632 isRetracted "false" @default.
- W2037036632 magId "2037036632" @default.
- W2037036632 workType "article" @default.