Publications in Scientific Journals:
C. Gruber, P. Bedolla Velazquez, J. Redinger, P. Mohn, M. Marsman:
"p-electron magnetism in doped BaTiO3-xMx (M = C, N, B)";
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 half-metallic 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.
Created from the Publication Database of the Vienna University of Technology.