Magnetism of the Fe${}^{2+}$ and Ce${}^{3+}$ sublattices in Ce${}_2$O${}_2$FeSe${}_2$: a combined neutron powder diffraction, inelastic neutron scattering and density functional study

Abstract

The discovery of superconductivity in the 122 iron selenide materials above 30 K necessitates an understanding of the underlying magnetic interactions. We present a combined experimental and theoretical investigation of magnetic and semiconducting Ce${}_2$O${}_2$FeSe${}_2$ composed of chains of edge-linked iron selenide tetrahedra. The combined neutron diffraction and inelastic scattering study and density functional calculations confirm the ferromagnetic nature of nearest-neighbour Fe -- Se -- Fe interactions in the ZrCuSiAs-related iron oxyselenide Ce${}_2$O${}_2$FeSe${}_2$. Inelastic measurements provide an estimate of the strength of nearest-neighbor Fe -- Fe and Fe -- Ce interactions. These are consistent with density functional theory calculations, which reveal that correlations in the Fe--Se sheets of Ce${}_2$O${}_2$FeSe${}_2$ are weak. The Fe on-site repulsion $U_{Fe}$ is comparable to that reported for oxyarsenides and K${}_{1-x}$Fe${}_{2-y}$Se${}_2$, which are parents to iron-based superconductors.

(12 pages, 7 figures, to appear in Phys. Rev. B)

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Cited by in corpus (7)

• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Magnetic states of quasi-one-dimensional iron chalcogenide Ba${}_2$FeS${}_3$
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Stability of the novel interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models
• Crystal structure and magnetic modulation in beta-Ce2O2FeSe2
• Block Mott insulating state induced by next-nearest neighbor hopping in the S = 3/2 zigzag chain BaCoTe2O7
• Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe${}^{3+}$ chalcogenide chain