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- W2019943404 abstract "The influence of gadolinium (Gd) doping on the oxygen vacancy (VO) in monoclinic HfO2 have been studied by the first-principles calculations within the spin-polarized generalized gradient approximation plus Hubbard U approach. It is found that the Gd dopant and VO show strong attractive interaction, resulting in a cooperative effect that the substitution of Gd for Hf (GdHf) would increase the probability of oxygen vacancies generation and vice versa. The GdHf is more energetically favorable to be next to the vacancy site of a three-coordinated oxygen (O3), forming a complex defect GdHf + VO. A single GdHf acts a hole donor and passivates the defect states of VO. Our results suggest that the decrease of the VO-related defect states observed in the photoluminescence spectra of Gd-HfO2 is because Gd doping passivates the defect states of VO, rather than caused by decrease of VO concentration. Our findings would clarify the debate about the influence of Gd doping on the oxygen vacancies in HfO2." @default.
- W2019943404 created "2016-06-24" @default.
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- W2019943404 date "2014-03-26" @default.
- W2019943404 modified "2023-09-22" @default.
- W2019943404 title "Interplay between gadolinium dopants and oxygen vacancies in HfO2: A density functional theory plus Hubbard <i>U</i> investigation" @default.
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- W2019943404 doi "https://doi.org/10.1063/1.4869539" @default.
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