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Numerical solution of the relativistic single-site scattering problem for the Coulomb and the Mathieu potential
Matthias Geilhufe, Steven Achilles, Markus Arthur Köbis +4
For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an ex…
Impact of oxygen doping and oxidation state of iron on the electronic and magnetic properties of BaFeO$_{3-δ}
I. V. Maznichenko, S. Ostanin, L. V. Bekenov +3
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO () within the density functional theory using a generalized gradient a…
Variation of magnetic properties of SrFeMoO due to oxygen vacancies
Martin Hoffmann, Victor N. Antonov, Lev V. Bekenov +3
Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnet…
Magnetic properties of defect-free and oxygen-deficient cubic SrCoO
Martin Hoffmann, Vladislav S. Borisov, Sergey Ostanin +3
We investigated theoretically electronic and magnetic properties of the perovskite material SrCoO with using a projector-augmented plane-wave method and a Gree…