Charge localization, frustration relief, and spin-orbit coupling in U${}_3$O${}_8$

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 Néel 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.

12 pages, including supplemental material