Abstract
The atomistic simulation technique has been employed to compute point defect energies in YBa 2Cu 3O 6.5. Potentials employed earlier for YBa 2Cu 3O 7 and more recent modifications are employed. The dominant oxygen ion defect is predicted to be of the Frenkel type in comparison to Schottky types. This result is similar to previous behavior found in YBa 2Cu 3O 7 and YBa 2Cu 4O 8. Point defects involving cations are predicted to be less likely except for Cu + that can form at an interstitial site in the Y plane. The potentials are used to demonstrate a dependence of internal bond lenghts upon copper-oxygen hole concentration which is similar to experimental determinations. Realistic values for the energy of oxygen intercalation are derived with these potentials.
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.
