From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites

Abstract

While CaFeO${}_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO${}_3$ and BaFeO${}_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital ordering in spite of the d${}^4$ formal occupancy of Fe${}^{4+}$. Here, from first-principles simulations, we show that the metal-insulator transition of CaFeO${}_3$ is structurally triggered by oxygen rotation motions as in rare-earth nickelates. This not only further clarifies why SrFeO${}_3$ and BaFeO${}_3$ remain metallic but allows us to predict that an insulating charge-ordered phase can be induced in SrFeO${}_3$ from appropriate engineering of oxygen rotation motions. Going further, we unveil the possibility to switch from the usual charge-ordered to an orbital-ordered insulating ground state under moderate tensile strain in CaFeO${}_3$ thin films. We rationalize the competition between charge and orbital orderings, highlighting alternative possible strategies to produce such a change of ground state, also relevant to manganite and nickelate compounds.