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Origin of Interface Magnetism in Fe2O3/FeTiO3 Heterostructures

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • Hasan Sadat Nabi

    (University of Munich, Department of Earth and Environmental Sciences)

  • Rossitza Pentcheva

    (University of Munich, Department of Earth and Environmental Sciences)

Abstract

Nanoscale exsolutions of the canted antiferromagnet hematite (α-Fe2O3) and the room temperature paramagnet ilmenite (FeTiO3) show a surprisingly stable room temperature remanent magnetization, making the material interesting for spintronics applications. To understand the nature of this phenomenon at the atomic scale, density functional theory calculations with an on-site Coulomb repulsion parameter were performed on Fe2−x Ti x O3, varying the concentration, distribution and charge state of cations. We find that the polar discontinuity at the interface is accommodated by the formation of a mixed Fe2+/Fe3+ layer. The uncompensated interface moments give rise to ferrimagnetism in this system. We also explore the effect of strain, showing that it can be used to tune the electronic properties (e.g. band gap, position of impurity levels). Furthermore, we find that epitaxial growth on an Al2O3(0001) substrate is energetically unfavorable compared to substrates with a larger lateral lattice parameter, providing thereby a guideline for an optimal choice of the substrate in growth experiments.

Suggested Citation

  • Hasan Sadat Nabi & Rossitza Pentcheva, 2010. "Origin of Interface Magnetism in Fe2O3/FeTiO3 Heterostructures," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 565-574, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_47
    DOI: 10.1007/978-3-642-13872-0_47
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