Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092140998> ?p ?o ?g. }
- W2092140998 endingPage "8322" @default.
- W2092140998 startingPage "8318" @default.
- W2092140998 abstract "Density-functional theory calculations using the periodic slab approach are carried out to investigate the relaxed structures of the regular MgO and CaO(100) surfaces. Both local density and gradient corrected approximations to the exchange-correlation energy are employed and slab orbitals are expanded in Gaussian atom-centered orbitals as well as in plane waves. For MgO, the cations are displaced downwards towards the bulk relative to the oxygens with surface rumpling of ca. 2%. The vertical displacements of the atoms in CaO are in the opposite direction, producing a rumple of ca. --0.5%. It is suggested that the opposite rumpling is driven by steric effects, i.e., by the larger size of calcium cations relative to magnesium cations." @default.
- W2092140998 created "2016-06-24" @default.
- W2092140998 creator A5004682395 @default.
- W2092140998 creator A5024389045 @default.
- W2092140998 creator A5066003255 @default.
- W2092140998 creator A5072077291 @default.
- W2092140998 creator A5083108519 @default.
- W2092140998 date "2000-09-15" @default.
- W2092140998 modified "2023-10-18" @default.
- W2092140998 title "Opposite rumpling of the MgO and CaO (100) surfaces: A density-functional theory study" @default.
- W2092140998 cites W1643636345 @default.
- W2092140998 cites W1968426044 @default.
- W2092140998 cites W1969891690 @default.
- W2092140998 cites W1977259212 @default.
- W2092140998 cites W1978334673 @default.
- W2092140998 cites W1980181002 @default.
- W2092140998 cites W1981368803 @default.
- W2092140998 cites W1986226540 @default.
- W2092140998 cites W1987654394 @default.
- W2092140998 cites W1999863741 @default.
- W2092140998 cites W2005633375 @default.
- W2092140998 cites W2007395042 @default.
- W2092140998 cites W2007784367 @default.
- W2092140998 cites W2012900667 @default.
- W2092140998 cites W2018449651 @default.
- W2092140998 cites W2019561772 @default.
- W2092140998 cites W2020247593 @default.
- W2092140998 cites W2026907619 @default.
- W2092140998 cites W2031919409 @default.
- W2092140998 cites W2036113194 @default.
- W2092140998 cites W2038375668 @default.
- W2092140998 cites W2038533471 @default.
- W2092140998 cites W2038965768 @default.
- W2092140998 cites W2039035988 @default.
- W2092140998 cites W2042155693 @default.
- W2092140998 cites W2045546158 @default.
- W2092140998 cites W2052637367 @default.
- W2092140998 cites W2057477172 @default.
- W2092140998 cites W2058315852 @default.
- W2092140998 cites W2059924763 @default.
- W2092140998 cites W2064467530 @default.
- W2092140998 cites W2066036763 @default.
- W2092140998 cites W2067227235 @default.
- W2092140998 cites W2070403567 @default.
- W2092140998 cites W2075563443 @default.
- W2092140998 cites W2087585288 @default.
- W2092140998 cites W2091857299 @default.
- W2092140998 cites W2092578953 @default.
- W2092140998 cites W2098432400 @default.
- W2092140998 cites W2107787378 @default.
- W2092140998 cites W2117894566 @default.
- W2092140998 cites W2119795861 @default.
- W2092140998 cites W2122337292 @default.
- W2092140998 cites W2150597297 @default.
- W2092140998 cites W2216543475 @default.
- W2092140998 cites W4256394435 @default.
- W2092140998 doi "https://doi.org/10.1103/physrevb.62.8318" @default.
- W2092140998 hasPublicationYear "2000" @default.
- W2092140998 type Work @default.
- W2092140998 sameAs 2092140998 @default.
- W2092140998 citedByCount "38" @default.
- W2092140998 countsByYear W20921409982012 @default.
- W2092140998 countsByYear W20921409982013 @default.
- W2092140998 countsByYear W20921409982014 @default.
- W2092140998 countsByYear W20921409982015 @default.
- W2092140998 countsByYear W20921409982017 @default.
- W2092140998 countsByYear W20921409982020 @default.
- W2092140998 countsByYear W20921409982022 @default.
- W2092140998 countsByYear W20921409982023 @default.
- W2092140998 crossrefType "journal-article" @default.
- W2092140998 hasAuthorship W2092140998A5004682395 @default.
- W2092140998 hasAuthorship W2092140998A5024389045 @default.
- W2092140998 hasAuthorship W2092140998A5066003255 @default.
- W2092140998 hasAuthorship W2092140998A5072077291 @default.
- W2092140998 hasAuthorship W2092140998A5083108519 @default.
- W2092140998 hasConcept C113740112 @default.
- W2092140998 hasConcept C121332964 @default.
- W2092140998 hasConcept C147120987 @default.
- W2092140998 hasConcept C149635348 @default.
- W2092140998 hasConcept C152365726 @default.
- W2092140998 hasConcept C163716315 @default.
- W2092140998 hasConcept C17825722 @default.
- W2092140998 hasConcept C184779094 @default.
- W2092140998 hasConcept C185592680 @default.
- W2092140998 hasConcept C189394030 @default.
- W2092140998 hasConcept C191897082 @default.
- W2092140998 hasConcept C192562407 @default.
- W2092140998 hasConcept C201194858 @default.
- W2092140998 hasConcept C2524010 @default.
- W2092140998 hasConcept C26873012 @default.
- W2092140998 hasConcept C33923547 @default.
- W2092140998 hasConcept C41008148 @default.
- W2092140998 hasConcept C41999313 @default.
- W2092140998 hasConcept C543218039 @default.
- W2092140998 hasConcept C58312451 @default.
- W2092140998 hasConcept C62520636 @default.
- W2092140998 hasConcept C71240020 @default.
- W2092140998 hasConcept C8058405 @default.