Dresden 2014 – scientific programme

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MA: Fachverband Magnetismus

MA 51: Electron Theory of Magnetism

MA 51.6: Talk

Friday, April 4, 2014, 10:45–11:00, HSZ 401

Crystal field and magnetism with Wannier functions: rare earth ions in oxides — •Pavel Novak — Institute of Physics ASCR, Cukrovarnicka 10, 162 00 Praha 6, Czech Republic

During the last two years we developed a scheme, which was successfully used to determine the crystal field parameters of trivalent rare earth ions in oxides. These parameters were then inserted in atomic-like program which, besides the crystal field, takes into account the 4f-4f electron repulsion, spin-orbit and Zeeman interactions. The agreement of the calculated and experimental splitting of rare earth multiplets was very good (within meV) and also magnetism of the RE multiplets was correctly described. The method was already applied to more than fifty systems: rare earth containing aluminates, galates, cobaltites and manganites with orthorhombic perovskite structure, yttrium aluminium and lutetium aluminium garnets containing rare earth impurities and rare earth layered hexagonal cobaltates. In the present contribution the method is reviewed and applied to selected rare earth compounds. Accuracy and limits of the method is also discussed.

P. Novak, K. Knizek and J. Kunes, Phys. Rev. B 87, 205139 (2013). P. Novak, K. Knizek, M. Marysko, Z. Jirak and J. Kunes, J. Phys.: Condens. Matter 25, 446001 (2013).