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- W3183971031 abstract "A detailed investigation of the electronic structure in the neighborhood of Cd impurities in ${mathrm{CeO}}_{2}$ has been performed by ab initio calculations to elucidate the interplay between the oxygen vacancies and electric quadrupole interactions. The quadrupole frequency related to the major component of the electric-field gradient (EFG) at impurities sites from its neighboring charge density as well as its symmetry were calculated by simulating oxygen vacancies at oxygen nearest neighbor of Cd. Results show a very good agreement with experimental hyperfine interactions measurements at the $^{111}mathrm{Cd}$ nucleus replacing Ce at ${mathrm{CeO}}_{2}$. A systematic mapping of oxygen vacancies in ${mathrm{CeO}}_{2}$ supercells was proposed within the framework of density-functional theory using the wien2k code focusing on the electronic distribution in the vicinity of Cd impurities. Results show that the calculated values of EFG crucially depend on impurity-vacancy complex position and the striking axial symmetry observed when an oxygen monovancy is at the nearest neighborhood of Cd is explained by a rearrangement of its $p$ orbitals." @default.
- W3183971031 created "2021-08-02" @default.
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- W3183971031 date "2021-07-23" @default.
- W3183971031 modified "2023-10-15" @default.
- W3183971031 title "Locally symmetric oxygen vacancy around Cd impurities in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>CeO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W3183971031 doi "https://doi.org/10.1103/physrevb.104.035146" @default.
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