Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies
Abstract
One-dimensional confinement effects are modelled within the hybrid HF-DFT LCAO approach considering neutral and single-charged oxygen vacancies in SrTiO3 ultrathin films. The calculations reveal that confinement effects are surprisingly short-range in this partly covalent perovskite; already for film thickness of 2–3 nm (and we believe, similar size