Supplementary Material Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca, Sr, Ba; B=Ti, Zr, Sn)
The Supplemental Material includes further details and discussions on a set of topics, including: ionisation energies, Gibbs free energies, comparison of formation energies calculated using DFT and machine learned potentials, structural and electronic properties of bulk, surface formation energies a...
| Autores: | , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/413216 |
| Acceso en línea: | http://hdl.handle.net/10261/413216 |
| Access Level: | acceso abierto |
| Sumario: | The Supplemental Material includes further details and discussions on a set of topics, including: ionisation energies, Gibbs free energies, comparison of formation energies calculated using DFT and machine learned potentials, structural and electronic properties of bulk, surface formation energies and the effects of different chemical environments, vacancy formation energies, angular distortions brought on by vacancy inclusion, and energetics of native charged defects. |
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