Matches in SemOpenAlex for { <https://semopenalex.org/work/W1978498529> ?p ?o ?g. }
- W1978498529 endingPage "19888" @default.
- W1978498529 startingPage "19888" @default.
- W1978498529 abstract "The interactions between Ce3+ and antisite defects (AD) in YAG (Y3Al5O12) are studied by means of first-principles calculations: periodic-boundary-conditions density-functional-theory for a 160 atom YAG unit cell with one Ce3+ and one or two ADs, and complete-active-space second-order perturbation theory for the 4f1, 5d1, and 6s1 electronic manifolds of the (CeO8Al2O4)15− embedded cluster. Attractive interactions are found between Ce3+ and the ADs. The formation of one AD is more favorable in Ce:YAG than in YAG, but the formation of a second AD is less favorable, which means that the presence of Ce tends to lower the concentration of antisite defects in YAG. The interaction between Ce3+ and antisite defects blueshifts the two lowest Ce3+ 4f → 5d transitions. This result rules out the involvement of antisite defects in the recently reported excitation of the lowest 5d → 4f emission with photons below the zero-phonon line and leaves other distorted Cerium centers for consideration, like Ce3+ interacting with interstitial non-stoichiometric Yttrium or with vacancies. The reasons behind the blueshifts are analyzed in detail: they are dominated by a decrease in the effective ligand-field splitting of the 5d1 manifold, almost entirely due to the structural changes of short- and long-range and with almost negligible electronic effects from the Y and Al site exchanges." @default.
- W1978498529 created "2016-06-24" @default.
- W1978498529 creator A5051770754 @default.
- W1978498529 creator A5062139376 @default.
- W1978498529 creator A5084976307 @default.
- W1978498529 date "2012-01-01" @default.
- W1978498529 modified "2023-10-13" @default.
- W1978498529 title "Antisite defects in Ce-doped YAG (Y3Al5O12): first-principles study on structures and 4f–5d transitions" @default.
- W1978498529 cites W1553810873 @default.
- W1978498529 cites W1574545518 @default.
- W1978498529 cites W1629306535 @default.
- W1978498529 cites W1667066566 @default.
- W1978498529 cites W1965310519 @default.
- W1978498529 cites W1965636923 @default.
- W1978498529 cites W1973133120 @default.
- W1978498529 cites W1973344553 @default.
- W1978498529 cites W1974879842 @default.
- W1978498529 cites W1976276764 @default.
- W1978498529 cites W1981368803 @default.
- W1978498529 cites W1989480578 @default.
- W1978498529 cites W1990639884 @default.
- W1978498529 cites W1992753351 @default.
- W1978498529 cites W1996454471 @default.
- W1978498529 cites W1997557175 @default.
- W1978498529 cites W1997641598 @default.
- W1978498529 cites W1999233540 @default.
- W1978498529 cites W2004591668 @default.
- W1978498529 cites W2005641544 @default.
- W1978498529 cites W2010556905 @default.
- W1978498529 cites W2012648436 @default.
- W1978498529 cites W2012778107 @default.
- W1978498529 cites W2021546428 @default.
- W1978498529 cites W2029930291 @default.
- W1978498529 cites W2030582590 @default.
- W1978498529 cites W2030976617 @default.
- W1978498529 cites W2032874398 @default.
- W1978498529 cites W2035780524 @default.
- W1978498529 cites W2036830050 @default.
- W1978498529 cites W2043312181 @default.
- W1978498529 cites W2045596260 @default.
- W1978498529 cites W2053337631 @default.
- W1978498529 cites W2054704030 @default.
- W1978498529 cites W2055640329 @default.
- W1978498529 cites W2058504655 @default.
- W1978498529 cites W2058902796 @default.
- W1978498529 cites W2064986138 @default.
- W1978498529 cites W2073325350 @default.
- W1978498529 cites W2075856796 @default.
- W1978498529 cites W2078149562 @default.
- W1978498529 cites W2079604487 @default.
- W1978498529 cites W2086821677 @default.
- W1978498529 cites W2087998208 @default.
- W1978498529 cites W2089166276 @default.
- W1978498529 cites W2120530046 @default.
- W1978498529 cites W2128197379 @default.
- W1978498529 cites W2141704677 @default.
- W1978498529 cites W2160518739 @default.
- W1978498529 cites W2169379148 @default.
- W1978498529 cites W2230728100 @default.
- W1978498529 cites W2315687274 @default.
- W1978498529 doi "https://doi.org/10.1039/c2jm34479c" @default.
- W1978498529 hasPublicationYear "2012" @default.
- W1978498529 type Work @default.
- W1978498529 sameAs 1978498529 @default.
- W1978498529 citedByCount "37" @default.
- W1978498529 countsByYear W19784985292014 @default.
- W1978498529 countsByYear W19784985292015 @default.
- W1978498529 countsByYear W19784985292016 @default.
- W1978498529 countsByYear W19784985292017 @default.
- W1978498529 countsByYear W19784985292018 @default.
- W1978498529 countsByYear W19784985292019 @default.
- W1978498529 countsByYear W19784985292020 @default.
- W1978498529 countsByYear W19784985292021 @default.
- W1978498529 countsByYear W19784985292022 @default.
- W1978498529 countsByYear W19784985292023 @default.
- W1978498529 crossrefType "journal-article" @default.
- W1978498529 hasAuthorship W1978498529A5051770754 @default.
- W1978498529 hasAuthorship W1978498529A5062139376 @default.
- W1978498529 hasAuthorship W1978498529A5084976307 @default.
- W1978498529 hasBestOaLocation W19784985292 @default.
- W1978498529 hasConcept C121332964 @default.
- W1978498529 hasConcept C144082473 @default.
- W1978498529 hasConcept C147597530 @default.
- W1978498529 hasConcept C147789679 @default.
- W1978498529 hasConcept C148869448 @default.
- W1978498529 hasConcept C149635348 @default.
- W1978498529 hasConcept C152365726 @default.
- W1978498529 hasConcept C164866538 @default.
- W1978498529 hasConcept C185592680 @default.
- W1978498529 hasConcept C191897082 @default.
- W1978498529 hasConcept C192562407 @default.
- W1978498529 hasConcept C199360897 @default.
- W1978498529 hasConcept C2779851234 @default.
- W1978498529 hasConcept C41008148 @default.
- W1978498529 hasConcept C49040817 @default.
- W1978498529 hasConcept C523597863 @default.
- W1978498529 hasConcept C531131001 @default.
- W1978498529 hasConcept C57863236 @default.