Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping
Status PubMed-not-MEDLINE Language English Country United States Media print-electronic
Document type Journal Article
Grant support
17-14840 S
Grantová Agentura České Republiky
CZ.02.1.01/0.0/0.0/15_003/0000358
Ministerstvo Školství, Mládeǽe a Tělovýchovy
PubMed
30655480
DOI
10.1107/s1600577518016144
PII: S1600577518016144
Knihovny.cz E-resources
- Keywords
- CaS, XANES, core hole, full potential,
- Publication type
- Journal Article MeSH
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.
Institute of Physics Czech Academy of Sciences Cukrovarnická 10 CZ 162 53 Prague Czech Republic
Université Grenoble Alpes CNRS Grenoble INP Institut Néel 38000 Grenoble France
University of West Bohemia Univerzitní 8 CZ 306 14 Pilsen Czech Republic
References provided by Crossref.org
