dc.contributor.author | Rusevich, Leonid L. | |
dc.contributor.author | Zvejnieks, Guntars | |
dc.contributor.author | Kotomin, Eugene A. | |
dc.contributor.author | Maček Kržmanc, Marjeta | |
dc.contributor.author | Meden, Anton | |
dc.contributor.author | Kunej, Špela | |
dc.contributor.author | Vlaicu, Ioana D. | |
dc.date.accessioned | 2020-10-02T11:43:27Z | |
dc.date.available | 2020-10-02T11:43:27Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52650 | |
dc.description | This study was supported by the ERA-NET HarvEnPiez project. The authors would like to thank their national funding agencies (Latvian State Education Development Agency, Slovenian Ministry of Higher Education, Science and Technology, Romanian National Authority for Scientific Research and Innovation, CCCDI-UEFISCDI, project number 49/2016 within PNCDI III – M-ERA NET Program). | en_US |
dc.description.abstract | The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles were synthesized by the topochemical conversion in the molten salt from Bi4Ti3O12 template plates. All dimensions (side length ≈ 1 µm, thickness ≈ 200–400 nm) were well above the critical size necessary for observation of piezo- and ferroelectricity. The first-principles computations of the structural and electromechanical properties of solid solutions were performed with CRYSTAL14 computer code within the linear combination of atomic orbitals (LCAO) approximation, using three advanced hybrid functionals of the density-functional-theory (DFT). Different chemical compositions are considered for the ferroelectric and paraelectric phases. Calculated structural properties of solid solutions in tetragonal and cubic phases are in a very good agreement with experimental data. Experimentally obtained and calculated band gaps are compared for cubic SrTiO3 and tetragonal BaTiO3. BaTiO3/SrTiO3 heterostructures were considered theoretically for different chemical compositions. The calculated piezoelectric properties of solid solutions and heterostructures in ferroelectric phase are compared. It is predicted that both solid solutions and heterostructures improve the piezoelectric properties of the bulk BaTiO3, but solid solutions are more preferable for equal Sr concentrations. | en_US |
dc.description.sponsorship | ERA-NET HarvEnPiez project; Latvian State Education Development Agency, Slovenian Ministry of Higher Education, Science and Technology, Romanian National Authority for Scientific Research and Innovation, CCCDI-UEFISCDI, project number 49/2016 within PNCDI III – M-ERA NET Program; 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.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | The Journal of Physical Chemistry C;123 (4) | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.title | Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.1021/acs.jpcc.8b09750 | |