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Structural, electronic and magnetic properties of SrRuO$_3$ under epitaxial strain

A. T. Zayak·X. Huang·J. B. Neaton·Karin M. Rabe
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Abstract

Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the effects of applying epitaxial constraints, whereby the influence of large (in the range of $\pm 4%$) in-plane strain resulting from coherent epitaxy, for both [001] and [110] oriented films, have been isolated and investigated. The overall pattern of the structural relaxations reveal coherent distortions of the oxygen octahedra network, which determine stability of the magnetic moment on the Ru ion. The structural and magnetic parameters exhibit substantial changes allowing us to discuss the role of symmetry and possibilities of magneto-structural tuning of \SRO-based thin film structures.

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A. T. Zayak, X. Huang, J. B. Neaton, Karin M. Rabe. 2006-05-24. Structural, electronic and magnetic properties of SrRuO$_3$ under epitaxial strain. https://doi.org/10.1103/physrevb.74.094104

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