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Calculated_defect_formation_energy_and_migratio...
Calculated energies and chemical potentials used to compute defect formation energies in BaZrO3 related to Ni, Sc, Y, and oxygen vacancies. Formation energies of complexes can be used to determine complex binding energies. Migration barriers for Ni interstitials in BaZrO3 in the presence of oxygen vacancies and Sc/Y dopants.
Resource Metadata
hash | 78535845859dfcd6deff31f6a314a494 |
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metadata modified | 2 weeks ago |
method | Density functional theory |
mimetype | application/vnd.openxmlformats-officedocument.spreadsheetml.sheet |
modelling and simulation comments | Migration barriers calculated with nudged elastic band method. Formation energies computed with the HSE06 hybrid functional. |
size | 22.4 KiB |
software | VASP |
Last updated | May 21, 2025 |
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Created | May 14, 2025 |
Format | application/vnd.openxmlformats-officedocument.spreadsheetml.sheet |
License | No License Provided |