Magnetism of the Fe2+ and Ce3+ sublattices in Ce2O2FeSe2: A combined neutron powder diffraction, inelastic neutron scattering, and density functional study

McCabe, E.E.; Stock, C.; Bettis Jr., J.L.; Whangbo, M.H.; Evans, J.S.O.

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-neighbor 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.

Citation

McCabe, E., Stock, C., Bettis Jr., J., Whangbo, M., & Evans, J. (2014). Magnetism of the Fe2+ and Ce3+ sublattices in Ce2O2FeSe2: A combined neutron powder diffraction, inelastic neutron scattering, and density functional study. Physical review B, 90(23), Article 235115. https://doi.org/10.1103/physrevb.90.235115

• Journal Article Type: Article
• Publication Date: Dec 9, 2014
• Deposit Date: May 4, 2015
• Publicly Available Date: May 6, 2015
• Journal: Physical review B - Condensed Matter and Materials Physics
• Print ISSN: 1098-0121
• Electronic ISSN: 1550-235X
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 90
• Issue: 23
• Article Number: 235115
• DOI: https://doi.org/10.1103/physrevb.90.235115
• Public URL: https://durham-repository.worktribe.com/output/1409184