Результаты исследований: Научные публикации в периодических изданиях › статья по материалам конференции › Рецензирование
Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x. / Gainutdinov, Igor; Nemudry, Alexander; Zilberberg, Igor.
в: Materials Today: Proceedings, Том 25, 2019, стр. 435-438.Результаты исследований: Научные публикации в периодических изданиях › статья по материалам конференции › Рецензирование
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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