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Locally symmetric oxygen vacancy around Cd impurities in CeO2
2021 - FERREIRA, W.L.; PEREIRA, L.F.D.; LEITE NETO, O.F.S.; MACIEL, L.S.; GONÇALVES, V.C.; SAXENA, R.N.; CARBONARI, A.W.; COSTA, M.S.; CABRERA-PASCA, G.A.
A detailed investigation of the electronic structure in the neighborhood of Cd impurities in CeO2 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 111Cd nucleus replacing Ce at CeO2. A systematic mapping of oxygen vacancies in CeO2 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.