Role of O defects at the BiMnO3/SrTiO3 interface

Jilili Jiwuer, Fabrizio Cossu, Udo Schwingenschlögl

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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 ${d}_{3{z}^{2}-{r}^{2}}$ 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.
Original languageEnglish (US)
Pages (from-to)083027
JournalNew Journal of Physics
Volume18
Issue number8
DOIs
StatePublished - Aug 8 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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