Locally symmetric oxygen vacancy around Cd impurities in CeO2
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2021
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Physical Review B
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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.
Como referenciar
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. Locally symmetric oxygen vacancy around Cd impurities in CeO2. Physical Review B, v. 104, n. 3, p. 035146-1 - 035146-11, 2021. DOI: 10.1103/PhysRevB.104.035146. Disponível em: http://repositorio.ipen.br/handle/123456789/32400. Acesso em: 28 Feb 2025.
Esta referência é gerada automaticamente de acordo com as normas do estilo IPEN/SP (ABNT NBR 6023) e recomenda-se uma verificação final e ajustes caso necessário.