Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 2015. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- Article numbers 60 : digital, PDF file
- Additional Creators:
- Oak Ridge National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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- Free-to-read Unrestricted online access
- Using density functional theory calculations we research 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 /<i>mcm</i> 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. Finally, 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.
- Published through SciTech Connect., 03/11/2015., European Physical Journal. B, Condensed Matter and Complex Systems 88 3 ISSN 1434-6028 AM, and Andreas Herklotz; Kathrin Dörr.
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