Magnetic Phase Diagram of Ca2-xSrxRuO4 Governed by Structural Distortions

Abstract

We constructed, by the first-principles calculations, a magnetic phase diagram of Sr${}_2$RuO${}_4$ in the space spanned by structural distortions. Our phase diagram can qualitatively explain the experimental one for Ca${}_{2-x}$Sr${}_x$RuO${}_4$. We found that the rotation and the tilting of RuO${}_6$ octahedron are responsible for the ferro- and antiferro-magnetism, respectively, while the flattening of RuO${}_6$ is the key factor to stabilize those magnetic ground states. Our results imply that the magnetic and the structural instabilities in Sr${}_2$RuO${}_4$ are closely correlated cooperatively rather than competitively.

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