Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2019, Volume: 60, Number: 2, Pages: 171-178 Pages count : 8 DOI: 10.1134/S002247661902001X | ||||
Tags | density functional theory; electronic structure; ion charges; perovskites; strontium cobaltite; strontium ferrite | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Science Foundation | 18-13-00059 |
Abstract:
The substitution of A and B cations in SrFeO3 and SrCoO3 oxides with the perovskite structure ABO 3 is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.
Cite:
Gainutdinov I.I.
, Nemudry A.P.
, Zilberberg I.L.
Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure
Journal of Structural Chemistry. 2019. V.60. N2. P.171-178. DOI: 10.1134/S002247661902001X WOS Scopus РИНЦ
Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure
Journal of Structural Chemistry. 2019. V.60. N2. P.171-178. DOI: 10.1134/S002247661902001X WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Гайнутдинов И.И.
, Немудрый А.П.
, Зильберберг И.Л.
Модификация свойств оксидов SrFeO3 и SrCoO3 допированием - DFT расчеты электронной структуры
Журнал структурной химии. 2019. Т.60. №2. С.183-190. DOI: 10.26902/jsc_id39167 RSCI РИНЦ
Модификация свойств оксидов SrFeO3 и SrCoO3 допированием - DFT расчеты электронной структуры
Журнал структурной химии. 2019. Т.60. №2. С.183-190. DOI: 10.26902/jsc_id39167 RSCI РИНЦ
Dates:
Submitted: | Aug 16, 2018 |
Accepted: | Sep 26, 2018 |
Published print: | Feb 1, 2019 |
Published online: | May 6, 2019 |
Identifiers:
Web of science | WOS:000467128100001 |
Scopus | 2-s2.0-85065445349 |
Elibrary | 38697741 |
Chemical Abstracts | 2019:904586 |
OpenAlex | W2944754956 |