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.

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• Generalized gradient approximation for solids and their surfaces
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Cited by in corpus (11)

• Origin of band gaps in 3d perovskite oxides
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Origins Vs. fingerprints of the Jahn-Teller effect in d-electron ABX${}_3$ perovskites
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Superlattice-induced ferroelectricity in charge-ordered La${}_{1/3}$Sr${}_{2/3}$FeO${}_3$
• Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to $d^4$ perovskites
• Dynamic control of octahedral rotation in perovskites by defect engineering
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO${}_{\text{3}}$ and vacancy-ordered monoclinic BaFeO${}_{\text{2.67}}$