Electric field-induced oxygen vacancies in YBa2Cu3O7
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arXiv
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| Format: | Preprint |
| Published: |
2020
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| _version_ | 1866916291147726848 |
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| author | Mariano, Lorenzo A. Poloni, Roberta |
| author_facet | Mariano, Lorenzo A. Poloni, Roberta |
| contents | The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the CuO chains of the film. Here we employ density-functional theory calculations to study the evolution of the electronic structure of a slab of YBa2 Cu3 O7 in presence of oxygen vacancies under the influence of an external electric field. We find that under massive electric fields isolated O atoms are pulled out of the surface consisting of CuO chains. As vacancies accumulate at the surface, a configuration with vacancies located in the chains inside the slab becomes energetically preferred thus providing a driving force for O migration towards the surface. Regardless of the defect configuration studied, the electric field is always fully screened near the surface thus negligibly affecting diffusion barriers across the film. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2010_05786 |
| institution | arXiv |
| publishDate | 2020 |
| record_format | arxiv |
| spellingShingle | Electric field-induced oxygen vacancies in YBa2Cu3O7 Mariano, Lorenzo A. Poloni, Roberta Superconductivity Strongly Correlated Electrons The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the CuO chains of the film. Here we employ density-functional theory calculations to study the evolution of the electronic structure of a slab of YBa2 Cu3 O7 in presence of oxygen vacancies under the influence of an external electric field. We find that under massive electric fields isolated O atoms are pulled out of the surface consisting of CuO chains. As vacancies accumulate at the surface, a configuration with vacancies located in the chains inside the slab becomes energetically preferred thus providing a driving force for O migration towards the surface. Regardless of the defect configuration studied, the electric field is always fully screened near the surface thus negligibly affecting diffusion barriers across the film. |
| title | Electric field-induced oxygen vacancies in YBa2Cu3O7 |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2010.05786 |