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Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x. / Gainutdinov, Igor; Nemudry, Alexander; Zilberberg, Igor.

In: Materials Today: Proceedings, Vol. 25, 2019, p. 435-438.

Research output: Contribution to journal › Conference article › peer-review

Harvard

Gainutdinov, I, Nemudry, A & Zilberberg, I 2019, 'Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x', Materials Today: Proceedings, vol. 25, pp. 435-438. https://doi.org/10.1016/j.matpr.2019.12.150

APA

Gainutdinov, I., Nemudry, A., & Zilberberg, I. (2019). Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x. Materials Today: Proceedings, 25, 435-438. https://doi.org/10.1016/j.matpr.2019.12.150

Vancouver

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. 2019;25:435-438. doi: 10.1016/j.matpr.2019.12.150

Author

Gainutdinov, Igor ; Nemudry, Alexander ; Zilberberg, Igor. / Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x. In: Materials Today: Proceedings. 2019 ; Vol. 25. pp. 435-438.

BibTeX

@article{1fc2b956519f406a86f9e110bfd037b1,
title = "Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x",
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.",
keywords = "Ab initio calculations, Density functional theory, Effective charge, Molecular dynamic, Non-stoichiometric oxides, Perovskites, CATION SUBSTITUTION, ELECTRONIC-STRUCTURE",
author = "Igor Gainutdinov and Alexander Nemudry and Igor Zilberberg",
year = "2019",
doi = "10.1016/j.matpr.2019.12.150",
language = "English",
volume = "25",
pages = "435--438",
journal = "Materials Today: Proceedings",
issn = "2214-7853",
publisher = "Elsevier Science B.V.",
note = "3rd All-Russian Conference, with International Participation Hot Topics of Solid State Chemistry : From New Ideas to New Materials, HTSSC 2019 ; Conference date: 01-10-2019 Through 05-10-2019",

}

RIS

TY - JOUR

T1 - Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x

AU - Gainutdinov, Igor

AU - Nemudry, Alexander

AU - Zilberberg, Igor

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - Ab initio calculations

KW - Density functional theory

KW - Effective charge

KW - Molecular dynamic

KW - Non-stoichiometric oxides

KW - Perovskites

KW - CATION SUBSTITUTION

KW - ELECTRONIC-STRUCTURE

UR - http://www.scopus.com/inward/record.url?scp=85086941760&partnerID=8YFLogxK

U2 - 10.1016/j.matpr.2019.12.150

DO - 10.1016/j.matpr.2019.12.150

M3 - Conference article

AN - SCOPUS:85086941760

VL - 25

SP - 435

EP - 438

JO - Materials Today: Proceedings

JF - Materials Today: Proceedings

SN - 2214-7853

T2 - 3rd All-Russian Conference, with International Participation Hot Topics of Solid State Chemistry : From New Ideas to New Materials, HTSSC 2019

Y2 - 1 October 2019 through 5 October 2019

ER -

ID: 25403164