Ab-initio prediction of magnetoelectricity in infinite-layer CaFeO2 and MgFeO2

Abstract

Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing magnetically-controlled large electric polarization, possibly even above room temperature. The cross coupling between magnetic and dipolar degrees of freedom needs, as main ingredients, Fe-site spin-orbit coupling and a spin-dependent O p - Fe d hybridization, along with structural constraints related to the non-centrosymmetric point group and the peculiar geometry characterized by "flattened" FeO4 tetrahedrons. In order to enhance magnetoelectric effects, we performed a materials-design leading to a novel and optimized system, MgFeO2, where the larger O4 tetrahedral distortion leads to a stronger polarization.

6 pages, 4 figures, submitted for publication

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Cited by in corpus (5)

• Magnetodielectric detection of magnetic quadrupole order in Ba(TiO)Cu${}_4$(PO${}_4$)${}_4$ with Cu${}_4$O${}_{12}$ square cupolas
• Jahn-Teller distortions as a novel source of multiferroicity
• Novel magneto-electric multiferroics from first-principles
• Ferroelectric atomic displacement in multiferroic tetragonal perovskite Sr${}_{1/2}$Ba${}_{1/2}$MnO${}_3$
• Phonons and Stability of Infinite-Layer Iron Oxides SrFeO2 and CaFeO2