Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures

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dc.contributor.authorEglitis, Roberts I.
dc.contributor.authorPiskunov, Sergei
dc.contributor.authorPopov, Andrei I.
dc.contributor.authorPurans, Juris
dc.contributor.authorBocharov, Dmitry
dc.contributor.authorJia, Ran
dc.date.accessioned2023-01-12T18:56:35Z
dc.date.available2023-01-12T18:56:35Z
dc.date.issued2022
dc.descriptionWe acknowledge the financial support from the funder—Latvian Council of Science. The funding number is: Grant No. LZP-2020/1-0345. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence, has received funding from the European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART-2.en_US
dc.description.abstractWe performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT computations for BO2 and AO-terminated ABO3 solid (001) surfaces, in most cases, the upper layer ions relax inwards, whereas the second layer ions shift upwards. Our hybrid-DFT computed surface rumpling s for the BO2-terminated ABO3 perovskite (001) surfaces almost always is positive and is in a fair agreement with the available LEED and RHEED experiments. Computed B-O atom chemical bond population values in the ABO3 perovskite bulk are enhanced on its BO2-terminated (001) surfaces. Computed surface energies for BO2 and AO-terminated ABO3 perovskite (001) surfaces are comparable; thus, both (001) surface terminations may co-exist. Our computed ABO3 perovskite bulk Γ-Γ band gaps are in fair agreement with available experimental data. BO2 and AO-terminated (001) surface Γ-Γ band gaps are always reduced with regard to the respective bulk band gaps. For our computed BTO/STO and PTO/STO (001) interfaces, the average augmented upper-layer atom relaxation magnitudes increased by the number of augmented BTO or PTO (001) layers and always were stronger for TiO2-terminated than for BaO or PbO-terminated upper layers. Our B3PW concluded that BTO/STO, as well as SZO/PZO (001) interface Γ-Γ band gaps, very strongly depends on the upper augmented layer BO2 or AO-termination but considerably less so on the number of augmented (001) layers. © 2022 by the authors. --//-- This is an open access article Eglitis R.I., Piskunov S., Popov A.I., Purans J., Bocharov D., Jia R., "Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures", (2022) Condensed Matter, 7 (4), art. no. 70, DOI: 10.3390/condmat7040070 published under the CC BY 4.0 licence.en_US
dc.description.sponsorshipLatvian Council of Science Grant No. LZP-2020/1-0345; Institute of Solid-State Physics, University of Latvia has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase 2 under grant agreement No. 739508, project CAMART2.en_US
dc.identifier.doi10.3390/condmat7040070
dc.identifier.issn2410-3896
dc.identifier.urihttps://www.mdpi.com/2410-3896/7/4/70
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/61746
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.ispartofseriesCondensed Matter;7 (4) 70
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsen_US
dc.subject(001)interfacesen_US
dc.subjectABO3 perovskitesen_US
dc.subjectBaTiO3/SrTiO3en_US
dc.subjectSrZrO3/PbZrO3en_US
dc.titleSystematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structuresen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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