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• W3107006104 abstract "Abstract The formation energy and diffusion properties of oxygen vacancy defects in λ -Ta 2 O 5 were studied using first-principle calculations. The calculated formation energy of neutral oxygen vacancy defects was consistent with previous studies carried out, and the charged oxygen defects considering periodic correction were also studied. The calculations obtained showed that the formation energy of +2 charged oxygen vacancy defects was 0.83–1.16 eV. Also, the diffusion activation energy consisting of oxygen vacancy defect formation energy and diffusion barrier concurred well with the diffusion activation energy measured by experiments. A linear relationship was found between the diffusion barrier and the diffusion distance." @default.
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• W3107006104 date "2020-12-01" @default.
• W3107006104 modified "2023-10-01" @default.
• W3107006104 title "Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta₂O₅" @default.
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• W3107006104 doi "https://doi.org/10.35848/1347-4065/abcc14" @default.
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