ISSN: 2310-757X
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http://elar.urfu.ru/handle/10995/112019| Название: | Ab Initio Calculation of the Electronic Structure of a Solid Solution of Strontium-Bismuth Molybdat |
| Авторы: | Sokolenko, E. V. Buyanova, E. S. Mikhaylovskaya, Z. A. Slusarev, G. V. |
| Дата публикации: | 2021 |
| Издатель: | IOP Publishing Ltd IOP Publishing |
| Библиографическое описание: | Ab Initio Calculation of the Electronic Structure of a Solid Solution of Strontium-Bismuth Molybdat / E. V. Sokolenko, E. S. Buyanova, Z. A. Mikhaylovskaya et al. // Journal of Physics: Conference Series. — 2021. — Vol. 2094. — Iss. 2. — 22043. |
| Аннотация: | Scheelite-like compounds based on SrMoO4 have been studied. Based on X–ray structural data, models of Sr1-3xBi2xMoO4 structures (x=0.2125) are constructed, at x≥0.175, a superstructural ordering is observed associated with the location of cationic vacancies. From the first principles, calculations of the density of states in the vicinity of the forbidden zone are performed. The calculated values of the band gap width were compared with the values obtained from the reflection spectra. © 2021 Institute of Physics Publishing. All rights reserved. |
| Ключевые слова: | BISMUTH BISMUTH COMPOUNDS CALCULATIONS ELECTRONIC STRUCTURE ENERGY GAP MOLYBDENUM COMPOUNDS STRONTIUM TUNGSTATE MINERALS AB INITIO CALCULATIONS BAND GAP WIDTH CALCULATED VALUES CATIONIC VACANCY DENSITIES OF STATE ELECTRONIC.STRUCTURE FIRST PRINCIPLE CALCULATIONS REFLECTION SPECTRUM STRUCTURAL DATA MODEL STRONTIUM COMPOUNDS |
| URI: | http://elar.urfu.ru/handle/10995/112019 |
| Условия доступа: | info:eu-repo/semantics/openAccess |
| Конференция/семинар: | 3rd International Scientific Conference on Applied Physics, Information Technologies and Engineering, APITECH-III 2021 |
| Дата конференции/семинара: | 24 September 2021 through 3 October 2021 |
| Идентификатор SCOPUS: | 85122010448 |
| Идентификатор PURE: | 29213377 |
| ISSN: | 1742-6588 |
| DOI: | 10.1088/1742-6596/2094/2/022043 |
| Сведения о поддержке: | The work was carried out using the equipment of the Centre for Collective Use of the North Caucasus Federal University with the financial support of the Ministry of Education and Science of Russia, the unique identifier of the project RF-2296.61321X0043 (agreement No. 075-15-2021-672). The synthesis, certification and experimental determination of the functional characteristics of the materials was carried out with the support of the grant of the Russian Research Foundation 20-73-10048. |
| Карточка проекта РНФ: | 20-73-10048 |
| Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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| Файл | Описание | Размер | Формат | |
|---|---|---|---|---|
| 2-s2.0-85122010448.pdf | 623 kB | Adobe PDF | Просмотреть/Открыть |
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