p-electron magnetism in doped BaTiO3−xMx (M=C, N, B)

Autor(en)

Christoph Gruber, Pedro Bedolla Velazquez, Josef Redinger, Peter Mohn, Martijn Marsman

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, Center for Computational Materials Science, CMS

Journal

Europhysics Letters

Band

97

Anzahl der Seiten

4

ISSN

0295-5075

DOI

https://doi.org/10.1209/0295-5075/97/67008

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/f51d59ac-6a1a-4993-a4df-42e044f34c59