First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
dc.contributor.author | Eglitis, Roberts | |
dc.contributor.author | Popov, Anatoli I. | |
dc.contributor.author | Purans, Juris | |
dc.contributor.author | Jia, Ran | |
dc.date.accessioned | 2021-05-07T05:42:38Z | |
dc.date.available | 2021-05-07T05:42:38Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1090-6517 | |
dc.identifier.uri | https://aip.scitation.org/doi/10.1063/10.0002475 | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/54335 | |
dc.description | Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission. | en_US |
dc.description.abstract | We report the results of ab initio calculations and analysis of systematic trends for the F centers in the bulk and on the (001) surface in oxide perovskites, such as BaTiO3, SrTiO3, SrZrO3, and PbZrO3, with a corresponding comparison of the F centers in perovskites with those in alkaline earth metal fluorides (CaF2, BaF2, and SrF2). It was found that in perovskites in both bulk F centers and those on their (001) surfaces, two nearest to the vacancy Ti or Zr atoms repel each other, while the next nearest O atoms relax towards the oxygen vacancy. It was also found that the obtained relaxations of atoms in the nearest neighborhood around the F center in ABO3 perovskites are generally larger than in alkaline earth metal fluorides. The bulk and (001)-terminated surface F center ground states in BaTiO3, SrTiO3, and SrZrO3 perovskites are located 0.23, 0.69, 1.12 eV, and 0.07, 0.25, 0.93 eV, respectively, below the conduction band bottom, indicating that the F center is a shallow donor. The vacancies in BaTiO3, SrZrO3, and PbZrO3 are occupied with 1.103e, 1.25e, and 0.68e, respectively, whereas slightly smaller charges, only 1.052e, 1.10e, and 0.3e are localized inside the F center on the perovskite (001) surface. In contrast to the partly covalent ABO3 perovskites, charge is well localized (around 80%) inside the ionic CaF2, BaF2, and SrF2 fluorine vacancy. ---- / / / ---- This is the preprint version of the following article: R. Eglitis, A. I. Popov, J. Purans and Ran Jia,First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides, Low Temperature Physics,46, 1206 (2020), DOI ttps://doi.org/10.1063/10.0002475, which has been published in final form at https://aip.scitation.org/doi/10.1063/10.0002475. This article may be used for non-commercial purposes in accordance with American Institute of Physics terms and conditions for sharing and self-archiving. | en_US |
dc.description.sponsorship | EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART². | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Institute of Physics | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Low Temperature Physics;46, 1206 (2020) | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.subject | Ab initio calculations | en_US |
dc.subject | F center | en_US |
dc.subject | perovskites | en_US |
dc.title | First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides | en_US |
dc.type | info:eu-repo/semantics/preprint | en_US |
dc.identifier.doi | 10.1063/10.0002475 |