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

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 $U_{F e}$ is comparable to that reported for oxyarsenides and K $_{1 - x}$ Fe $_{2 - y}$ Se $_{2}$ , which are parents to iron-based superconductors.

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

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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

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Magnetism of the Fe2+2+ and Ce3+3+ sublattices in Ce22​O22​FeSe22​: a combined neutron powder diffraction, inelastic neutron scattering and density functional study

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Magnetism of the Fe2+2+ and Ce3+3+ sublattices in Ce22​O22​FeSe22​: a combined neutron powder diffraction, inelastic neutron scattering and density functional study

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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

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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

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