Journal ArticleDOI
Electronic structure and Coulomb correlation energy in UO2 single crystal
Y. Baer,J. Schoenes +1 more
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In this article, the Coulomb correlation energy and the p-d gap were determined to be 4.6 ± 0.8 and 5.0 ± 1.4 eV, respectively.About:
This article is published in Solid State Communications.The article was published on 1980-02-01. It has received 178 citations till now. The article focuses on the topics: Photoemission spectroscopy & Spectroscopy.read more
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Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
TL;DR: In this article, the influence of Mott-Hubbard electron-electron correlations on the electronic structure and structural stability of uranium dioxide (UO2) has been analysed using the local spin density approximation (LSDA) + U approach.
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Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC‐LSDA and EELS Study of UO2 and NiO
Sergei L. Dudarev,Gianluigi A. Botton,Sergey Y. Savrasov,Zdzislawa Szotek,Walter Temmerman,Adrian P. Sutton +5 more
TL;DR: In this paper, the LSDA + U method was used to obtain a better description of electron energy loss spectra, cohesive energies and elastic constants of both oxides compared with local spin density functional theory.
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Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides
TL;DR: The actinide oxides have been extensively studied in the context of the nuclear fuel cycle and are members of a class of strongly correlated materials, the Mott insulators, which make them challenging systems to characterize, both experimentally and theoretically.
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Electronic transitions, crystal field effects and phonons in UO2
TL;DR: In this paper, an extensive optical study of the 5f magnetic semiconductor UO2 is presented, including near normal incidence reflectivity measurements from 0.0025 to 13 eV, absorption and Faraday rotation measurements as function of temperature and of magnetic fields up to 100 kOe and photoemission results.
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Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
TL;DR: In this article, the stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry, and the computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data.
References
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The electronic structure of SrTiO3 and some simple related oxides (MgO, Al2O3, SrO, TiO2)
TL;DR: In this article, the valence band density of states (VBDOS) of the insulating oxides SrTiO 3, TiO 2, SrO, MgO and Al 2 O 3 were obtained by X-ray photoelectron spectroscopy (XPS).
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Neutron diffraction study of UO/sub 2/: Antiferromagnetic state
J. Faber,G. H. Lander +1 more
TL;DR: In this paper, the elastic neutron magnetic scattering cross section from the ions in antiferromagnetic U${\mathrm{O}}_{2}$ has been measured at 4.2 K.
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Optical properties and electronic structure of UO2
TL;DR: In this article, the near normal incidence reflectivity of UO2 single crystals has been measured in the photon energy range from 0.03 eV to 13 eV and the complex dielectric function e (ω) =e1(ω)+ie2(ω) has been derived by means of the Kramers-Kronig relation.
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X-ray photoelectron studies of thorium, uranium, and their dioxides
B.W. Veal,D. J. Lam +1 more
TL;DR: In this paper, the authors investigated the valence-band structures of thorium, uranium, and their dioxides by means of x-ray photoemission spectroscopy.
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A crystal field calculation in uranium dioxide
H.U. Rahman,W.A. Runciman +1 more
TL;DR: In this article, the electrostatic, spin-orbit and crystal field matrices are diagonalized within the 5 f 2 configuration of the U 4+ ion in a cubic crystal field.