Computer Simulation of Oxygen Vacancy Formation in YFeO3 Perovskite
| Autor: | P. G. Chigrin, Anton A. Gnidenko, E. A. Kirichenko |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Oxygen vacancy 0104 chemical sciences Chemical physics General Materials Science Density functional theory 0210 nano-technology Perovskite (structure) |
| Zdroj: | Solid State Phenomena. 312:355-360 |
| ISSN: | 1662-9779 |
| DOI: | 10.4028/www.scientific.net/ssp.312.355 |
| Popis: | The pseudopotential method and density functional theory with Hubbard correction were used to study changes in the atomic and electronic structure of yttrium orthoferrite (YFeO3) during vacancy formation. Depending on the value of non-stoichiometry in YFeO3−δ(δ = 0.0625 and 0.25), the energy gain of one of the two types of vacancy decreases from 0.3 to 0.1 eV. So it have been shown that high concentrations of oxygen vacancies make more insignificant the difference in the type of formed vacancies. |
| Databáze: | OpenAIRE |
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