Ab initio Molecular Dynamic Study of Structure and Atomic Motions in SrCoO3-x and SrCo0.875Mo0.125O3-x Full article
Conference |
III Russian Conference (with international participation) «Hot Topics of Solid State Chemistry: From New Ideas
to New Materials» 01-05 Oct 2019 , Новосибирск |
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Journal |
Materials Today: Proceedings
ISSN: 2214-7853 |
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Output data | Year: 2020, Volume: 25, Number: 3, Pages: 435-438 Pages count : 4 DOI: 10.1016/j.matpr.2019.12.150 | ||||
Tags | Perovskites; Non-stoichiometric oxides; Molecular dynamic; Density functional theory; Ab initio calculations; Effective charge | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Science Foundation | 18-13-00059 |
Abstract:
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.
Cite:
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
Dates:
Submitted: | Nov 4, 2019 |
Accepted: | Dec 19, 2019 |
Published online: | Jan 16, 2020 |
Identifiers:
Web of science | WOS:000535729400025 |
Scopus | 2-s2.0-85086941760 |
Elibrary | 43296514 |
Chemical Abstracts | 2020:107649 |
OpenAlex | W2998884165 |