Title: Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping
Other Titles: Teoretické štúdium XANES Ca a S viacerýmy metódami: vlyv plného potenciálu, korovej diery a Eu.
Authors: Šipr, Ondřej
Khan, Wilayat M.
Joly, Yves
Minár, Jan
Citation: ŠIPR, 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.
Issue Date: 2019
Publisher: Wiley
Document type: postprint
URI: 2-s2.0-85058618641
ISSN: 1600-5775
Keywords: XANES, DFT, KKR, FPLAPW, korová díra
Keywords in different language: XANES, DFT, KKR, FPLAPW, core-hole
Abstract: Ca 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.
Abstract in different language: Ca 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.
Rights: © Wiley
Appears in Collections:Posprinty / Postprints (RAM)

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