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Epitaxial strain induced magnetic transitions and phonon instabilities in tetragonal SrRuO3
He He1, Hang-Chen Ding, Yong-Chao Gao
1Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062, People's Republic of China.
Abstract:
Using density-functional theory calculations, we investigate the magnetic as well as the dynamical properties of tetragonal SrRuO3 (SRO) under the influence of epitaxial strain. It is found that both tensile and compressive strain in the xy-plane can induce an abrupt change in the magnetic moment of the Ru atom. In particular, under an in-plane compressive strain of ~4%, a ferromagnetic to nonmagnetic transition is induced, whereas for a tensile strain larger than 3%, the magnetic moment of Ru drops gradually with increase of the strain, exhibiting a weak ferromagnetic state. We find that these magnetic transitions can be qualitatively explained by the Stoner model. In addition, frozen-phonon calculations at the Γ point and phonon dispersion calculations reveal that structural instabilities can occur under both compressive and tensile strain. These instabilities are very similar to those of the ferroelectric perovskite oxides, even though SRO remains metallic in the range we studied. This might have an influence on the physical properties of oxide supercells having SRO as a constituent.
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