LaVO$_3$: a true Kugel-Khomskii system (2209.04912v1)

Abstract: We show that the $t_{2g}^2$ perovskite LaVO$3$, in its orthorhombic phase, is a rare case of a system hosting an orbital-ordering Kugel-Khomskii phase transition, rather than being controlled by the Coulomb-enhanced crystal-field splitting. We find that, as a consequence of this, the magnetic transition is close to (and even above) the super-exchange driven orbital-ordering transition, whereas typically magnetism arises at much lower temperatures than orbital ordering. Our results support the experimental scenario of orbital-ordering and G-type spin correlations just above the monoclinic-to-orthorhombic structural change. To explore the effects of crystal-field splitting and filling, we compare to YVO$_3$ and $t{2g}^1$ titanates. In all these materials the crystal-field is sufficiently large to suppress the Kugel-Khomskii phase transition.