Abstract
The formation energy and diffusion properties of oxygen vacancy defects in λ-Ta2O5 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
