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Charge localization, frustration relief, and spin-orbit coupling in U$_3$O$_8$
- Publication Year :
- 2023
- Publisher :
- arXiv, 2023.
-
Abstract
- Research efforts on the low temperature magnetic order and electronic properties of U$_3$O$_8$ 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 localization relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with N\'eel order. We show, furthermore, that spin-orbit coupling has a giant effect on the conduction band states and band gap value. Our results allow a reinterpretation of recent optical absorption measurements.<br />Comment: 12 pages, including supplemental material
- Subjects :
- [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry
[CHIM.MATE] Chemical Sciences/Material chemistry
Condensed Matter - Strongly Correlated Electrons
Strongly Correlated Electrons (cond-mat.str-el)
DFT density functional theory
[PHYS.COND.CM-SCE] Physics [physics]/Condensed Matter [cond-mat]/Strongly Correlated Electrons [cond-mat.str-el]
Antiferromagnetic ordering
FOS: Physical sciences
Magnetic structure
[CHIM.CRIS] Chemical Sciences/Cristallography
Uranium oxide
Strongly correlated electron system
[PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....ff15822ff3dc182a74f6ff39ba80a1f5
- Full Text :
- https://doi.org/10.48550/arxiv.2301.09343