Role of O defects at the BiMnO3/SrTiO3 interface

Abstract
We use first principles calculations to study ideal and O deficient BiMnO3/SrTiO3 superlattices. The ideal superlattice is characterized by parallel alignment of the Mn and Ti magnetic moments at the n-interface, while an antiparallel alignment has been reported experimentally. O defects at the n-interface are found to favor the MnO2 and BiO layers over the TiO2 layer. The band gap of the superlattice is strongly reduced when the MnO2 layer is O deficient and states are observed at the Fermi energy when the BiO layer is O deficient. Only in the latter case the Mn and Ti magnetic moments at the n-interface align antiparallel. Therefore, O defects in the BiO layer turn out to be essential for reproducing the experimental interface magnetism and for understanding its mechanism.

Citation
Jilili, J., Cossu, F., & Schwingenschlögl, U. (2016). Role of O defects at the BiMnO3/SrTiO3interface. New Journal of Physics, 18(8), 083027. doi:10.1088/1367-2630/18/8/083027

Acknowledgements
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

DOI
10.1088/1367-2630/18/8/083027

Additional Links
https://iopscience.iop.org/article/10.1088/1367-2630/18/8/083027

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