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Frazer, B. C.; Shirane, G.; Cox, D. E.; Olsen, C.E.

doi:10.1103/physrev.140.a1448

Cited by 285 publications

(90 citation statements)

References 13 publications

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“…The parameter U eff =1.875 eV for UN was fitted 30 to reproduce the magnetic moment of 60 uranium ions and UN unit cell volume in the low-temperature phase. The band gap of ~1.8 eV 31 for PuO 2 is known from the electrical conductivity measurements what is similar to the band gap in UO 2 . Previous theoretical studies 6-9 also agreed on the AFM solution for PuO 2 within the 1-k magnetism and, therefore, 65 used the tetragonal structure as described above.…”

Section: Computational Detailssupporting

confidence: 55%

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Density functional theory calculations on magnetic properties of actinide compounds

Gryaznov

Heifets

Sedmidubský

2010

Phys. Chem. Chem. Phys.

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We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO 2 , PuO 2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO 2 is the lowest in energy for the Hubbard parameter value of U=4.6 eV (and J=0.5 10 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO 2 , UN and PuO 2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.

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Section: Computational Detailssupporting

confidence: 55%

“…17 . Nevertheless, the 1-k and 2-k magnetic structures 2,18 were also suggested for UO 2 prior to Ref. 11.…”

Section: Introductionmentioning

confidence: 92%

Density functional theory calculations on magnetic properties of actinide compounds

Gryaznov

Heifets

Sedmidubský

2010

Phys. Chem. Chem. Phys.

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“…The fluorite structure contains four UO 2 molecules. Uranium dioxide has an intricate electronic structure, namely, it is a Mott-Hubbard insulator [26,27,28], which has an antiferromagnetic ordering below 31 K [29,30,31] with multipolar interactions between the f-electrons [32].…”

Section: Introductionmentioning

confidence: 99%

Effect of additives on self-diffusion and creep of UO 2

Massih

Jernvist

2015

Computational Materials Science

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The creep of UO 2 doped with Nb 2 O 5 and Cr 2 O 3 has been assessed using a point defect model based on the law of mass action, and the diffusional creep according to the Nabarro-Herring mechanism, which relates the creep rate to the lattice self-diffusivity, the inverse of grain area and the applied stress. The self-diffusion coefficients of cation (U) and anion (O) are directly proportional to the concentrations of ions, which in turn are functions of dopant concentrations. The model has been used to evaluate past creep experiments on UO 2 doped with Nb 2 O 5 and Cr 2 O 3 in concentrations up to about 1 mol.%, with a varying grain size at different temperatures and applied stresses. The creep rate increases significantly with the dopant concentration and the putative model, after a modification of the creep rate coefficient, retrodict the measured data satisfactorily. A number of factors affecting creep rate and thereby our model computations are discussed.

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“…Given the importance of this material, its electronic structure and energetics have been extensively investigated both experimentally and theoretically, e.g., with DFT+U [30][31][32] and other single-particle approaches [33,34]. However, within these techniques it is not possible to address the properties of the paramagnetic state of this material, which is stable above the Néel temperature T N 30.8 K [35]. Because of this reason, several DMFT studies of paramagnetic UO 2 have been recently performed [14,[36][37][38].…”

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confidence: 99%

Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application toUO2

Lanatà¹,

Yao²,

Deng

et al. 2017

Phys. Rev. Lett.

105

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We derive an exact operatorial reformulation of the rotational invariant slave boson method and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. We apply our theory to the archetypical nuclear fuel UO2, and show that the ground state of this system displays a pronounced orbital differention within the 5f manifold, with Mott localized Γ8 and extended Γ7 electrons.

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Neutron-Diffraction Study of Antiferromagnetism in UO2

Cited by 285 publications

References 13 publications

Density functional theory calculations on magnetic properties of actinide compounds

Density functional theory calculations on magnetic properties of actinide compounds

Effect of additives on self-diffusion and creep of UO 2

Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application toUO2

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