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arXiv · 1804.07584

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

Mr. Yajun Zhang·Mr. Michael Schmitt·Mr. Alain Mercy·Prof. Philippe Ghosez·Prof. Jie Wang
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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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Mr. Yajun Zhang, Mr. Michael Schmitt, Mr. Alain Mercy, Prof. Philippe Ghosez, Prof. Jie Wang. 2018-05-02. From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites. https://doi.org/10.1103/physrevb.98.081108

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