Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations

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dc.contributor.authorEglitis, Roberts
dc.contributor.authorPurans, Juris
dc.contributor.authorPopov, Anatoli I.
dc.contributor.authorJia, Ran
dc.date.accessioned2021-05-07T05:44:01Z
dc.date.available2021-05-07T05:44:01Z
dc.date.issued2019
dc.descriptionWe greatly acknowledge the financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2, Latvian Council of Science Grant No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting”, Latvian Council of Science Grant No. 2018/1-0214 as well as ERAF Project No. 1.1.1.1/18/A/073.en_US
dc.description.abstractThe paper presents and discusses the results of performed calculations for YAlO3 (111) surfaces using a hybrid B3LYP description of exchange and correlation. Calculation results for SrTiO3, BaTiO3 and BaZrO3 (111) as well as YAlO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces are listed for comparison purposes in order to point out systematic trends common for these four ABO3 perovskite (001) and (111) surfaces. According to performed ab initio calculations, the displacement of (001) and (111) surface metal atoms of YAlO3, SrTiO3, BaTiO3 and BaZrO3 perovskite, upper three surface layers for both AO and BO2 (001) as well as AO3 and B (111) surface terminations, in most cases, are considerably larger than that of oxygen atoms. The YAlO3, SrTiO3, BaTiO3 and BaZrO3 (001) surface energies for both calculated terminations, in most cases, are almost equal. In contrast, the (111) surface energies for both AO3 and B-terminations are quite different. Calculated (111) surface energies always are much larger than the (001) surface energies. As follows from performed ab initio calculations for YAlO3, SrTiO3, BaTiO3 and BaZrO3 perovskites, the AO- and BO2-terminated (001) as well as AO3- and B-terminated (111) surface bandgaps are almost always reduced with respect to their bulk bandgap values. ---- / / / ---- This is the preprint version of the following article: Roberts Eglitis, J. Purans, A. I. Popov and Ran Jia,Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations, JInternational Journal of Modern Physics B, Vol. 33, No. 32 (2019) 1950390, DOI https://doi.org/10.1142/S0217979219503909, which has been published in final form at https://www.worldscientific.com/doi/abs/10.1142/S0217979219503909. This article may be used for non-commercial purposes in accordance with World Scientific Publishing Terms and Conditions for Sharing and Self-Archiving. The copyright of this work belongs to the publisher.en_US
dc.description.sponsorshipLatvian-Ukrainian Joint Research Project No. LV-UA/2018/2; Latvian Council of Science Grant No. 2018/2-0083; Latvian Council of Science Grant No. 2018/1-0214; ERAF Project No. 1.1.1.1/18/A/073; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART².en_US
dc.identifier.doi10.1142/S0217979219503909
dc.identifier.issn0217-9792
dc.identifier.urihttps://www.worldscientific.com/doi/abs/10.1142/S0217979219503909
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/54337
dc.language.isoengen_US
dc.publisherWorld Scientific Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesInternational Journal of Modern Physics B;33 (32); 1950390
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.subjectAb initio calculationen_US
dc.subjectYAlO3en_US
dc.subject(111) surfacesen_US
dc.subjectsurface energiesen_US
dc.subjectB3LYPen_US
dc.titleSystematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculationsen_US
dc.typeinfo:eu-repo/semantics/preprinten_US
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