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Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory

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Abstract

Using density functional theory calculations we study the effect of strain on the magnetic and structural properties of tetragonal SrRuO3. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I4 /mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than −2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. The magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.

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Authors and Affiliations

  1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

    Andreas Herklotz

  2. Institute for Physics, Martin Luther University Halle-Wittenberg, Halle, Germany

    Kathrin Dörr

Authors
  1. Andreas Herklotz
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  2. Kathrin Dörr
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Correspondence to Andreas Herklotz.

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Herklotz, A., Dörr, K. Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory. Eur. Phys. J. B 88, 60 (2015). https://doi.org/10.1140/epjb/e2015-50843-9

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  • DOI: https://doi.org/10.1140/epjb/e2015-50843-9

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