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Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study

dc.contributor.authorMastrikov, Yuri A.
dc.contributor.authorGryaznov, Denis
dc.contributor.authorSokolov, Maksim N.
dc.contributor.authorZvejnieks, Guntars
dc.contributor.authorPopov, Anatoli I.
dc.contributor.authorEglitis, Roberts I.
dc.contributor.authorKotomin, Eugene A.
dc.contributor.authorAnanyev, Maxim V.
dc.date.accessioned2022-08-24T13:10:12Z
dc.date.available2022-08-24T13:10:12Z
dc.date.issued2022
dc.identifier.issn1996-1944
dc.identifier.urihttps://www.mdpi.com/1996-1944/15/7/2695
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/61091
dc.descriptionThe study was performed with the financial support from the Latvian Council of Science under the grant agreement LZP-2020/2-0009. Calculations were performed at the HLRS, University of Stuttgart, within the project 12939 DEFTD. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.en_US
dc.description.abstractThe atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by structural octahedral coupling were constructed: edge-and face-shared. The energetic stability of these two interfaces was investigated. The mechanisms of oxygen vacancy formation and migration in both types of interfaces were modelled. It was shown that both interfaces are structurally stable and facilitate oxygen ionic migration. Oxygen vacancy formation energy in interfaces is lower than that in the regular structure, which favours the oxygen vacancy segregation within such interfaces. The calculated energy profile suggests that both types of interfaces are advantageous for oxygen ion migration in the material. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.en_US
dc.description.sponsorshipLatvian Council of Science LZP-2020/2-0009; The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.en_US
dc.language.isoengen_US
dc.publisherMDPIen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesMaterials;15 (7), 2695
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsen_US
dc.subjectantiphase boundariesen_US
dc.subjectDFTen_US
dc.subjectLa1−xSrxScO3−δen_US
dc.subjectlanthanum scandateen_US
dc.subjectoxygen transporten_US
dc.subjectoxygen vacancyen_US
dc.subjectperovskiteen_US
dc.titleOxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Studyen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.3390/ma15072695


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