12 citations · 12 across the 2 of their papers we have counts for
5 papers
High-order finite element method for atomic structure calculations
Ondřej Čertík, John E. Pask, Isuru Fernando +5
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation acc…
Temperature-induced changes in the magnetism of Laves phase rare-earth--iron intermetallics by ab~initio calculations
Ondrej Sipr, Sergey Mankovsky, Jiri Vackar +2
Laves RFe2 compounds, where R is a rare earth, exhibit technologically relevant properties associated with the interplay between their lattice geometry and magnetism. We apply ab~i…
Electronic structure of -SiAlON: effect of varying Al/O concentration at finite temperatures relevant for thermal quenchin
Ondrej Sipr, Saleem Ayaz Khan, Jiri Vackar +4
-SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure…
Finite lifetime broadening of calculated x-ray absorption spectra: possible artefacts close to the edge
Ondrej Sipr, Jiri Vackar, Jan Minar
X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For Green's function based m…
Including atomic vibrations in XANES calculations: polarization-dependent damping of the fine structure at the Cu K edge of (creat)CuCl
Ondrej Sipr, Jiri Vackar, Alexei Kuzmin
Atomic vibrations are usually not taken into account when analyzing x-ray absorption near edge structure (XANES) spectra. One of the reasons is that including the vibrations in a f…