Berlin 2012 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 27: Half-metals and Oxides (jointly with TT)

MA 27.6: Vortrag

Mittwoch, 28. März 2012, 11:00–11:15, EB 202

p-Electron Magnetism in anion doped BaTiO3−xXx (X=C,N,B). — •Christoph Gruber1, Pedro Osvaldo Bedolla Velazquez1, Josef Redinger1, Peter Mohn1, and Martijn Marsman21Vienna University of Technology, Gusshausstrasse 25-25a/134, 1040 Vienna, Austria — 2University of Vienna, Sensengasse 8/12 1090 Vienna, Austria

We present VASP calculations using the HSE functional for carbon, nitrogen, and boron doped BaTiO3−xXx (X=C,N,B). We calculate a 40-atom supercell and replace one oxygen atom by C,N, or B. For all three substituents we find a magnetically ordered groundstate which is insulating for C and N and halfmetallic for B. The changes in the electronic structure between the undoped and the doped case are dominated by the strong crystal field effects together with the large band splitting for the impurity p-bands. Using an MO picture we give an explanation for the pronounced changes in the electronic structure between the insulating non-magnetic state and the as well insulating magnetic state for doped BaTiO3. p-element doped perovskites could provide a new class of materials for various applications ranging from spin-electronics to magneto-optics.

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DPG-Physik > DPG-Verhandlungen > 2012 > Berlin