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dc.contributor.authorŠipr, Ondřej
dc.contributor.authorKhan, Wilayat M.
dc.contributor.authorJoly, Yves
dc.contributor.authorMinár, Jan
dc.date.accessioned2019-12-23T11:00:13Z-
dc.date.available2019-12-23T11:00:13Z-
dc.date.issued2019
dc.identifier.citationŠIPR, O., KHAN, W. M., JOLY, Y., MINÁR, J. Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping. Journal of Synchrotron Radiation, 2019, roč. 26, č. JAN 2019, s. 152-158. ISSN 1600-5775.en
dc.identifier.issn1600-5775
dc.identifier.uri2-s2.0-85058618641
dc.identifier.urihttp://hdl.handle.net/11025/36125
dc.description.abstractCa a S K-edge spektra CaS jsou vypočítány pomocí plného-potenciálu metodou vícenásobného rozptylu, metodou FLAPW a metodou finite-difference. Všechny tři techniky vedou k podobným spekterám. Zde se zjistilo, že využití plného potenciálu nevede k významnému zlepšení nad aproximací atomových koulí . Doping CaS s Eu neovlivní významně Ca a S K-hranu XANES CaS.cs
dc.format7 s.
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherWileyen
dc.relation.ispartofseriesJournal of Synchrotron Radiationen
dc.rights© Wileyen
dc.subjectXANES, DFT, KKR, FPLAPW, korová díracs
dc.titleCa and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu dopingen
dc.title.alternativeTeoretické štúdium XANES Ca a S viacerýmy metódami: vlyv plného potenciálu, korovej diery a Eu.cs
dc.typepostprintcs
dc.typepostprinten
dc.rights.accessopenAccessen
dc.type.versionacceptedVersionen
dc.description.abstract-translatedCa and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method and by the finite-difference method. All three techniques lead to similar spectra. Some differences remain close to the edge, both when comparing different calculations with each other and when comparing the calculations with earlier experimental data. Here it is found that using the full potential does not lead to significant improvement over the atomic spheres approximation and that the effect of the core hole can be limited to the photoabsorbing atom alone. Doping CaS with Eu will not affect the Ca and S K-edge XANES of CaS significantly but may give rise to a pre-edge structure not present for clean CaS.en
dc.subject.translatedXANES, DFT, KKR, FPLAPW, core-holeen
dc.identifier.doi10.1107/S1600577518016144
dc.type.statusPeer-revieweden
dc.identifier.document-number456025200019
dc.identifier.obd43927540
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
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