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• W2992906422 abstract "A systematic first-principle study is conducted to calculate bulk modulus, elastic constants, phonon-dispersion curves, and electronic structures of ${text{CeO}}_{2}$, ${text{ThO}}_{2}$, and their ordered binary alloys ${text{Ce}}_{x}{text{Th}}_{8ensuremath{-}x}{text{O}}_{16}$ with $x=1$, 2, 4, 6, and 7 using local-density approximation (LDA), generalized gradient approximation (GGA), $text{LDA}+U$, and $text{GGA}+U$ approaches. In order to get accurate results for these type of systems including $f$ electrons [$text{Ce}(4f)$ and $text{Th}(5f)$] we optimized the $U$ parameter for use in $text{LDA}+U$ and $text{GGA}+U$ approaches. The computed structural, mechanical, and electronic properties of ${text{CeO}}_{2}$ and ${text{ThO}}_{2}$ are observed to display strong correlation with experimental data. In particular, the best agreement with experiment is obtained within the $text{LDA}+U$ in which on-site Coulomb interaction parameter $({U}_{eff})$ for Ce and Th are taken as 6.0 and 5.0 eV. To check the stability of alloy forms, phonon-dispersion curves of ${text{Ce}}_{x}{text{Th}}_{8ensuremath{-}x}{text{O}}_{16}$ with $x=2$, 4, and 6 are computed. In all concentrations, mechanical stability conditions are satisfied for alloys. Furthermore, we observed no negative phonon branches in the phonon spectrum of alloys. Our calculations indicated a strong effect of concentration, $x$, on the electronic structure of ${text{Ce}}_{x}{text{Th}}_{8ensuremath{-}x}{text{O}}_{16}$." @default.
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• W2992906422 date "2009-07-17" @default.
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• W2992906422 title "Mechanical and electronic properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>CeO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>ThO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=…" @default.
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• W2992906422 doi "https://doi.org/10.1103/physrevb.80.014108" @default.
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