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First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluoridesстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 15 декабря 2021 г.
- Авторы: Eglitis R., Popov A.I., Purans J., Jia Ran
- Журнал: Low Temperature Physics
- Том: 46
- Номер: 12
- Год издания: 2020
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 1206
- Последняя страница: 1212
- DOI: 10.1063/10.0002475
- Аннотация: 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
- Добавил в систему: Попов (Popov) Анатолий (Anatoli) Иванович