Crystal field and magnetic structure of UO2

2010/06/30 by Fei Zhou, Vidvuds Ozoliņš · 1 citation
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Chemistry #Computer science #Crystallography #Field (mathematics) #Mathematics #Nuclear Materials and Properties #Nuclear reactor physics and engineering #Pure mathematics #Radioactive element chemistry and processing #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.83.085106

published as Phys. Rev. B 83, 085106 (2011) · 16 pages, 4 figures, 3 tables. To appear in PRB

arxiv created 2011/01/12 · openalex publication_date 2011/02/23 · arxiv updated 2015/11/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

The properties of UO₂ result from rich f-electron physics, including electronic Coulomb interactions, spin-orbit and crystal-field effects, as well as interionic multipolar coupling. We present a comprehensive theoretical study of the electronic structure of UO₂ using a combined application of self-consistent DFT+U calculations and a model Hamiltonian. The \ensuremathΓ₅ ground state of U⁴⁺ and the energies of crystal-field excitations \ensuremathΓ₅\ensuremath→\ensuremathΓ_3,4,1 are reproduced in very good agreement with experiment. We also investigate competing noncollinear magnetic structures and confirm 3k as the T=0 K ground-state magnetic structure of UO₂.

Citations

• Electronic structure and ionicity of actinide oxides from first principles
• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Perturbative approach toJmixing inf-electron systems: Application to actinide dioxides
• Self-interaction correction to density-functional approximations for many-electron systems
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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• Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides