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.

doi:10.1103/physrevb.90.235115

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.

Authors

Dr Emma McCabe emma.mccabe@durham.ac.uk
Associate Professor

C. Stock

J.L. Bettis Jr.

M.H. Whangbo

Professor John Evans john.evans@durham.ac.uk
Professor

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
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

Files

Accepted Journal Article (2.9 Mb)
PDF

Copyright Statement
Reprinted with permission from the American Physical Society: Physical Review B 90, 235115 © 2014 by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modified, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.