Ab initio Molecular Dynamic Study of Structure and Atomic Motions in SrCoO3-x and SrCo0.875Mo0.125O3-x Научная публикация
Конференция |
III Russian Conference (with international participation) «Hot Topics of Solid State Chemistry: From New Ideas
to New Materials» 01-05 окт. 2019 , Новосибирск |
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Журнал |
Materials Today: Proceedings
ISSN: 2214-7853 |
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Вых. Данные | Год: 2020, Том: 25, Номер: 3, Страницы: 435-438 Страниц : 4 DOI: 10.1016/j.matpr.2019.12.150 | ||||
Ключевые слова | Perovskites; Non-stoichiometric oxides; Molecular dynamic; Density functional theory; Ab initio calculations; Effective charge | ||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Российский научный фонд | 18-13-00059 |
Реферат:
We performed ab initio molecular dynamic simulations for SrCoMoO1-x and SrCo0.875Mo0.125O1-x (x = 0, 0.125, 0.25) compounds with VASP package. The Mo doping cause “contraction” of structure with lowering the volume of studied system and lowering the thermal expansion up to 2 times. Analysis of inner ionic motions showed that vacancies may move both to Co cation neighbor and Mo neighbor despite the Mo effective charge is about +2.6e but Co charge about +1.6e. The effective charges of ions during vacancy motion vary only by a small amount.
Библиографическая ссылка:
Gainutdinov I.
, Nemudry A.
, Zilberberg I.
Ab initio Molecular Dynamic Study of Structure and Atomic Motions in SrCoO3-x and SrCo0.875Mo0.125O3-x
Materials Today: Proceedings. 2020. V.25. N3. P.435-438. DOI: 10.1016/j.matpr.2019.12.150 WOS Scopus РИНЦ
Ab initio Molecular Dynamic Study of Structure and Atomic Motions in SrCoO3-x and SrCo0.875Mo0.125O3-x
Materials Today: Proceedings. 2020. V.25. N3. P.435-438. DOI: 10.1016/j.matpr.2019.12.150 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 4 нояб. 2019 г. |
Принята к публикации: | 19 дек. 2019 г. |
Опубликована online: | 16 янв. 2020 г. |
Идентификаторы БД:
Web of science | WOS:000535729400025 |
Scopus | 2-s2.0-85086941760 |
РИНЦ | 43296514 |
Chemical Abstracts | 2020:107649 |
OpenAlex | W2998884165 |