Spin-orbit coupling induced Mott transition in Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ (0<x<0.2)

We propose a new mechanism for the paramagnetic metal-insulator transition in the layered perovskite Ca $_{2 - x}$ Sr $_{x}$ RuO $_{4}$ (0<x<0.2). The LDA+U approach including spin-orbit coupling is used to calculate the electronic structures. In Ca $_{2}$ RuO $_{4}$ , we show that the spin-orbit effect is strongly enhanced by the Coulomb repulsion, which leads to an insulating phase. When Ca is substituted by Sr, the effective spin-orbit splitting is reduced due to the increasing bandwidth of the degenerate $d_{x z}$ and $d_{y z}$ orbitals. For x=0.2, the compound is found to be metallic. We show that these results are in good agreement with the experimental phase diagram.

Spin-orbit coupling induced Mott transition in Ca $_{2 - x}$ Sr $_{x}$ RuO $_{4}$ (0<x<0.2)

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Spin-orbit coupling induced Mott transition in Ca $_{2 - x}$ Sr $_{x}$ RuO $_{4}$ (0<x<0.2)

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Spin-orbit coupling induced Mott transition in Ca2−x2−x​Srxx​RuO44​ (0<x<0.2)

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Spin-orbit coupling induced Mott transition in Ca2−x2−x​Srxx​RuO44​ (0<x<0.2)

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Spin-orbit coupling induced Mott transition in Ca $_{2 - x}$ Sr $_{x}$ RuO $_{4}$ (0<x<0.2)

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Spin-orbit coupling induced Mott transition in Ca $_{2 - x}$ Sr $_{x}$ RuO $_{4}$ (0<x<0.2)

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