Crystal field and magnetic structure of UO${}_2$

Abstract

The properties of UO${}_2$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of the electronic structure of UO${}_2$ using a combined application of self-consistent DFT+$U$ calculations and a model Hamiltonian. The ${\Gamma }_5$ ground state of U${}^{4+}$ and the energies of crystal field excitations ${\Gamma }_5\to {\Gamma }_{3,4,1}$ are reproduced in very good agreement with experiment. We also investigate competing non-collinear magnetic structures and confirm 3-k as the T=0 K ground state magnetic structure of UO${}_2$.

16 pages, 4 figures, 3 tables. To appear in PRB

References in corpus (2)

• Anisotropy and Magnetism in the LSDA+U Method
• A perturbative approach to J mixing in f-electron systems: Application to actinide dioxides

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