Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping

0519583 - FZÚ 2020 RIV GB eng J - Journal Article
Šipr, Ondřej - Khan, W. - Joly, Y. - Minář, 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. Roč. 26, č. 1 (2019), s. 152-158. ISSN 0909-0495. E-ISSN 1600-5775
R&D Projects: GA ČR GA17-14840S
Institutional support: RVO:68378271
Keywords : xanes * CaS * full potential * core hole
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.251, year: 2019
Method of publishing: Limited access
https://doi.org/10.1107/s1600577518016144

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 finitedifference 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. Dopi ng 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.

Permanent Link: http://hdl.handle.net/11104/0304571