Electric field-induced oxygen vacancies in YBa2Cu3O7 - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2021

Electric field-induced oxygen vacancies in YBa2Cu3O7

Résumé

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.
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Dates et versions

hal-03046259 , version 1 (08-12-2020)

Identifiants

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Lorenzo A. Mariano, Roberta Poloni. Electric field-induced oxygen vacancies in YBa2Cu3O7. The Journal of Chemical Physics, 2021, 154 (22), pp.224703. ⟨10.1063/5.0048597⟩. ⟨hal-03046259⟩
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