Charge order, frustration relief, and spin-orbit coupling in U3 O8

Rolando Saniz, Gianguido Baldinozzi, Ine Arts, Dirk Lamoen, Gregory Leinders, Marc Verwerft

    Research outputpeer-review

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    Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment.

    Original languageEnglish
    Article number054410
    Number of pages8
    JournalPhysical Review Materials
    Issue number5
    StatePublished - May 2023

    ASJC Scopus subject areas

    • General Materials Science
    • Physics and Astronomy (miscellaneous)

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