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.