Ondřej Šipr

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Zn K edge and O K edge x-ray absorption near-edge structure (XANES) spectra of ZnO surfaces are calculated. The difference between theoretical XANES for ZnO surfaces and ZnO bulk is then compared to the earlier observed differences between experimental XANES for ZnO nanostructures and ZnO bulk as taken from the literature. It follows from our calculations(More)
Saleem Ayaz Khan,1 Peter Blaha,2 Hubert Ebert,3 Jan Minár,1,3 and Ondřej Šipr1,4 1New Technologies Research Centre, University of West Bohemia, Univerzitnı́ 2732, 306 14 Pilsen, Czech Republic 2Institute of Materials Chemistry, TU Vienna, Getreidemarkt 9, A-1060 Vienna, Austria 3Universität München, Department Chemie, Butenandtstr. 5-13, D-81377 München,(More)
The substrate contribution to the magnetic anisotropy energy (MAE) of supported nanostructures can be assessed by a site-selective manipulation of the spin-orbit coupling (SOC) and of the effective exchange field Bex. A systematic study of Co adatoms and Co monolayers on the (1 1 1) surfaces of Cu, Ag, Au, Pd and Pt is performed to study common trends in(More)
Methodological advances in multiple scattering theory (MST) in both wave and Green's function versions are reported for the calculation of electronic ground and excited state properties of condensed matter systems with an emphasis on core-level photoemission and absorption spectra. Full-potential MST is reviewed and extended to non-local potentials.(More)
Saleem Ayaz Khan,1 Ján Minár,1,2 Hubert Ebert,2 Peter Blaha,3 and Ondřej Šipr1,4 1New Technologies Research Centre, University of West Bohemia, Univerzitnı́ 8, CZ-306 14 Pilsen, Czech Republic 2Department Chemie, Universität München, Butenandtstrasse 5-13, D-81377 München, Germany 3Institute of Materials Chemistry, TU Vienna, Getreidemarkt 9, A-1060 Vienna,(More)
Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating the spectrum for a series of trial structures where various atoms are moved and/or removed. A more quantitative approach(More)
In order to assess the usability of X-ray absorption near-edge structure (XANES) for studying the structure of BO(n)-containing materials, the dependence of theoretical XANES at the B K-edge on the way the scattering potential is constructed is investigated. Real-space multiple-scattering calculations are performed for self-consistent and(More)
Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block;(More)
The pre-peak in the x-ray-absorption near-edge structure ~XANES! of CuFeS2 is studied by exploring the associated photoelectron probability density as well as by investigating the cluster size effect. All significant features of the Cu, Fe, and S K-edge experimental spectra and of the S L2,3-edge spectrum are successfully reproduced by the real-space(More)