Comparative ab initio calculations of reo3, srzro3, bazro3, pbzro3 and cazro3 (001) surfaces

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dc.contributor.authorEglitis, Roberts
dc.contributor.authorPurans, Juris
dc.contributor.authorGabrusenoks, Jevgenijs
dc.contributor.authorPopov, Anatoli I.
dc.contributor.authorJia, Ran
dc.date.accessioned2020-11-16T06:37:32Z
dc.date.available2020-11-16T06:37:32Z
dc.date.issued2020
dc.descriptionWe greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073.en_US
dc.description.abstractWe performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the Γ–Γ point are always reduced in comparison to their bulk band gap values. The Zr–O chemical bond populations in the SrZrO3, BaZrO3, PbZrO3 and CaZrO3 perovskite bulk are always smaller than those near the ZrO2-terminated (001) surfaces. In contrast, the Re–O chemical bond population in the ReO3 bulk (0.212e) is larger than that near the ReO2-terminated ReO3 (001) surface (0.170e). Nevertheless, the Re–O chemical bond population between the Re atom located on the ReO2-terminated ReO3 (001) surface upper layer and the O atom located on the ReO2-terminated ReO3 (001) surface second layer (0.262e) is the largest.en_US
dc.description.sponsorshipLatvian Government ERAF Grant number 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 CAMART²en_US
dc.identifier.doi10.3390/cryst10090745
dc.identifier.issn2073-4352
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52902
dc.language.isoengen_US
dc.publisherMDPI AGen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesCrystals;10 (9), 745
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.subject(001) surfaceen_US
dc.subjectAb initio methodsen_US
dc.subjectABO3 perovskitesen_US
dc.subjectB3LYPen_US
dc.subjectB3PWen_US
dc.subjectReO3en_US
dc.titleComparative ab initio calculations of reo3, srzro3, bazro3, pbzro3 and cazro3 (001) surfacesen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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