Temperature and E-Poling Evolution of Structural, Vibrational, Dielectric, and Ferroelectric Properties of Ba1−xSrxTiO3 Ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45)
Lead-free Ba1−xSrxTiO3 (BST) (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) ceramics were successfully prepared via the solid-state reaction route. A pure perovskite crystalline structure was identified for all compositions by X-ray diffraction analysis. The basic phase transition temperatures in these cerami...
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creator | Suchanicz, Jan Sitko, Dorota Stanuch, Krzysztof Świerczek, Konrad Jagło, Grzegorz Kruk, Andrzej Kluczewska-Chmielarz, Kamila Konieczny, Krzysztof Czaja, Piotr Aleksandrowicz, Jakub Wieczorek, Wojciech Grygierek, Justyna Sokolowski, Mariusz Stachowski, Grzegorz Antonova, Maija Sternberg, Andris |
description | Lead-free Ba1−xSrxTiO3 (BST) (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) ceramics were successfully prepared via the solid-state reaction route. A pure perovskite crystalline structure was identified for all compositions by X-ray diffraction analysis. The basic phase transition temperatures in these ceramics were studied over a wide temperature range. A change in symmetry from a tetragonal to cubic phase was detected, which was further proven by phonon anomalies in composition/temperature-dependent Raman spectra. The incorporation of Sr2+ into BaTiO3 (BT) lead to a shift in the phase transitions to lower temperatures, suppressing the ferroelectric properties and inducing relaxor-like behavior. Therefore, it was reasonable to suppose that the materials progressively lack long-range ordering. The initial second-harmonic generation (SHG) measurements demonstrated that the cubic phase of BST ceramics is not purely centrosymmetric over a wide temperature interval. We discussed the possible origin of the observed effects, and showed that electric field poling seems to reconstruct the structural ordering destroyed by the introduction of Sr2+ to BT. In the first approximation, substitution of Sr for larger Ba simply reduced the space for the off-central shift in Ti in the lattice and hence the domain polarization. A-site cation ordering in BST and its influence on the density of electronic states were also explored. The effect of doping with strontium ions in the BST compound on the density of electronic states was investigated using ab initio methods. As the calculations showed, doping BT with Sr2+ atoms led to an increase in the bandgap. The proposed calculations will also be used in the subsequent search for materials optimal for applications in photovoltaics. |
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A pure perovskite crystalline structure was identified for all compositions by X-ray diffraction analysis. The basic phase transition temperatures in these ceramics were studied over a wide temperature range. A change in symmetry from a tetragonal to cubic phase was detected, which was further proven by phonon anomalies in composition/temperature-dependent Raman spectra. The incorporation of Sr2+ into BaTiO3 (BT) lead to a shift in the phase transitions to lower temperatures, suppressing the ferroelectric properties and inducing relaxor-like behavior. Therefore, it was reasonable to suppose that the materials progressively lack long-range ordering. The initial second-harmonic generation (SHG) measurements demonstrated that the cubic phase of BST ceramics is not purely centrosymmetric over a wide temperature interval. We discussed the possible origin of the observed effects, and showed that electric field poling seems to reconstruct the structural ordering destroyed by the introduction of Sr2+ to BT. In the first approximation, substitution of Sr for larger Ba simply reduced the space for the off-central shift in Ti in the lattice and hence the domain polarization. A-site cation ordering in BST and its influence on the density of electronic states were also explored. The effect of doping with strontium ions in the BST compound on the density of electronic states was investigated using ab initio methods. As the calculations showed, doping BT with Sr2+ atoms led to an increase in the bandgap. The proposed calculations will also be used in the subsequent search for materials optimal for applications in photovoltaics.</description><identifier>ISSN: 1996-1944</identifier><identifier>EISSN: 1996-1944</identifier><identifier>DOI: 10.3390/ma16186316</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Anomalies ; Barium titanates ; Ceramics ; Composition ; Density ; Dielectric properties ; Doping ; Electric fields ; Electron states ; Ferroelectric materials ; Ferroelectricity ; Ferroelectrics ; Grain size ; Investigations ; Lead free ; Mathematical analysis ; Perovskites ; Phase transitions ; Photovoltaic cells ; Raman spectra ; Second harmonic generation ; Software ; Substitution reactions ; Temperature ; Temperature dependence</subject><ispartof>Materials, 2023-09, Vol.16 (18), p.6316</ispartof><rights>2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 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We discussed the possible origin of the observed effects, and showed that electric field poling seems to reconstruct the structural ordering destroyed by the introduction of Sr2+ to BT. In the first approximation, substitution of Sr for larger Ba simply reduced the space for the off-central shift in Ti in the lattice and hence the domain polarization. A-site cation ordering in BST and its influence on the density of electronic states were also explored. The effect of doping with strontium ions in the BST compound on the density of electronic states was investigated using ab initio methods. As the calculations showed, doping BT with Sr2+ atoms led to an increase in the bandgap. The proposed calculations will also be used in the subsequent search for materials optimal for applications in photovoltaics.</description><subject>Anomalies</subject><subject>Barium titanates</subject><subject>Ceramics</subject><subject>Composition</subject><subject>Density</subject><subject>Dielectric properties</subject><subject>Doping</subject><subject>Electric fields</subject><subject>Electron states</subject><subject>Ferroelectric materials</subject><subject>Ferroelectricity</subject><subject>Ferroelectrics</subject><subject>Grain size</subject><subject>Investigations</subject><subject>Lead free</subject><subject>Mathematical analysis</subject><subject>Perovskites</subject><subject>Phase transitions</subject><subject>Photovoltaic cells</subject><subject>Raman spectra</subject><subject>Second harmonic generation</subject><subject>Software</subject><subject>Substitution reactions</subject><subject>Temperature</subject><subject>Temperature dependence</subject><issn>1996-1944</issn><issn>1996-1944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNpdkUtOxDAMhisEEgjYcIJIbABNIa9J2wVCMAwPCQkkBrZRmroQ1DZD0qLhBqy5BPfiJKS8wQs7jj__eTiK1gjeZizDO7UigqSCETEXLZEsEzHJOJ__tV6MVr2_w8EYIynNlqKXCdRTcKrtHCDVFGgcX9jKNDdo_GCrrjW2QbZEl63rdGBUNUDXJg98KPTJoYEKdOuMHry3H4Fz9msLXTgbxFsDvhc5UOT16Xl26WYTc87QKBxbG-3RxgztIjxAeJv0jvaO9Y6_S4Y43FyJFkpVeVj9jMvR1dF4MjqJz86PT0f7Z7FmKW9jzoYZpgkthykllKc8T3jJNAl5kgDFQkFa5DwYIQBlXqRF4DVlpSoSEAVbjvY-dKddXkOhoWnDo-XUmVq5R2mVkX8rjbmVN_ZBEjxkVCQ8KGx8Kjh734FvZW28hqpSDdjOS5ommHCeiR5d_4fe2c6Ff-0pEebFkgwHauuD0s5676D8vg3Bsh-8_Bk8ewObE51s</recordid><startdate>20230920</startdate><enddate>20230920</enddate><creator>Suchanicz, Jan</creator><creator>Sitko, Dorota</creator><creator>Stanuch, Krzysztof</creator><creator>Świerczek, Konrad</creator><creator>Jagło, Grzegorz</creator><creator>Kruk, Andrzej</creator><creator>Kluczewska-Chmielarz, Kamila</creator><creator>Konieczny, Krzysztof</creator><creator>Czaja, Piotr</creator><creator>Aleksandrowicz, Jakub</creator><creator>Wieczorek, Wojciech</creator><creator>Grygierek, Justyna</creator><creator>Sokolowski, Mariusz</creator><creator>Stachowski, Grzegorz</creator><creator>Antonova, Maija</creator><creator>Sternberg, Andris</creator><general>MDPI AG</general><general>MDPI</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-1560-1039</orcidid><orcidid>https://orcid.org/0000-0002-8276-5706</orcidid><orcidid>https://orcid.org/0000-0003-4519-389X</orcidid><orcidid>https://orcid.org/0009-0008-3315-0511</orcidid><orcidid>https://orcid.org/0000-0001-5403-2081</orcidid><orcidid>https://orcid.org/0000-0002-5979-7689</orcidid><orcidid>https://orcid.org/0000-0003-4301-7438</orcidid><orcidid>https://orcid.org/0000-0003-3920-4150</orcidid><orcidid>https://orcid.org/0000-0001-9465-2656</orcidid><orcidid>https://orcid.org/0000-0003-0801-4952</orcidid></search><sort><creationdate>20230920</creationdate><title>Temperature and E-Poling Evolution of Structural, Vibrational, Dielectric, and Ferroelectric Properties of Ba1−xSrxTiO3 Ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45)</title><author>Suchanicz, Jan ; Sitko, Dorota ; Stanuch, Krzysztof ; Świerczek, Konrad ; Jagło, Grzegorz ; Kruk, Andrzej ; Kluczewska-Chmielarz, Kamila ; Konieczny, Krzysztof ; Czaja, Piotr ; Aleksandrowicz, Jakub ; Wieczorek, Wojciech ; Grygierek, Justyna ; Sokolowski, Mariusz ; Stachowski, Grzegorz ; Antonova, Maija ; Sternberg, Andris</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c384t-43590272f58212484b74f3c1f5877e206ae8db444411eefbd8d902c23fad7e6d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Anomalies</topic><topic>Barium titanates</topic><topic>Ceramics</topic><topic>Composition</topic><topic>Density</topic><topic>Dielectric properties</topic><topic>Doping</topic><topic>Electric fields</topic><topic>Electron states</topic><topic>Ferroelectric materials</topic><topic>Ferroelectricity</topic><topic>Ferroelectrics</topic><topic>Grain size</topic><topic>Investigations</topic><topic>Lead free</topic><topic>Mathematical analysis</topic><topic>Perovskites</topic><topic>Phase transitions</topic><topic>Photovoltaic cells</topic><topic>Raman spectra</topic><topic>Second harmonic generation</topic><topic>Software</topic><topic>Substitution reactions</topic><topic>Temperature</topic><topic>Temperature dependence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Suchanicz, Jan</creatorcontrib><creatorcontrib>Sitko, Dorota</creatorcontrib><creatorcontrib>Stanuch, Krzysztof</creatorcontrib><creatorcontrib>Świerczek, Konrad</creatorcontrib><creatorcontrib>Jagło, Grzegorz</creatorcontrib><creatorcontrib>Kruk, Andrzej</creatorcontrib><creatorcontrib>Kluczewska-Chmielarz, Kamila</creatorcontrib><creatorcontrib>Konieczny, Krzysztof</creatorcontrib><creatorcontrib>Czaja, Piotr</creatorcontrib><creatorcontrib>Aleksandrowicz, Jakub</creatorcontrib><creatorcontrib>Wieczorek, Wojciech</creatorcontrib><creatorcontrib>Grygierek, Justyna</creatorcontrib><creatorcontrib>Sokolowski, Mariusz</creatorcontrib><creatorcontrib>Stachowski, Grzegorz</creatorcontrib><creatorcontrib>Antonova, Maija</creatorcontrib><creatorcontrib>Sternberg, Andris</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection (ProQuest)</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Suchanicz, Jan</au><au>Sitko, Dorota</au><au>Stanuch, Krzysztof</au><au>Świerczek, Konrad</au><au>Jagło, Grzegorz</au><au>Kruk, Andrzej</au><au>Kluczewska-Chmielarz, Kamila</au><au>Konieczny, Krzysztof</au><au>Czaja, Piotr</au><au>Aleksandrowicz, Jakub</au><au>Wieczorek, Wojciech</au><au>Grygierek, Justyna</au><au>Sokolowski, Mariusz</au><au>Stachowski, Grzegorz</au><au>Antonova, Maija</au><au>Sternberg, Andris</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Temperature and E-Poling Evolution of Structural, Vibrational, Dielectric, and Ferroelectric Properties of Ba1−xSrxTiO3 Ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45)</atitle><jtitle>Materials</jtitle><date>2023-09-20</date><risdate>2023</risdate><volume>16</volume><issue>18</issue><spage>6316</spage><pages>6316-</pages><issn>1996-1944</issn><eissn>1996-1944</eissn><abstract>Lead-free Ba1−xSrxTiO3 (BST) (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) ceramics were successfully prepared via the solid-state reaction route. A pure perovskite crystalline structure was identified for all compositions by X-ray diffraction analysis. The basic phase transition temperatures in these ceramics were studied over a wide temperature range. A change in symmetry from a tetragonal to cubic phase was detected, which was further proven by phonon anomalies in composition/temperature-dependent Raman spectra. The incorporation of Sr2+ into BaTiO3 (BT) lead to a shift in the phase transitions to lower temperatures, suppressing the ferroelectric properties and inducing relaxor-like behavior. Therefore, it was reasonable to suppose that the materials progressively lack long-range ordering. The initial second-harmonic generation (SHG) measurements demonstrated that the cubic phase of BST ceramics is not purely centrosymmetric over a wide temperature interval. We discussed the possible origin of the observed effects, and showed that electric field poling seems to reconstruct the structural ordering destroyed by the introduction of Sr2+ to BT. In the first approximation, substitution of Sr for larger Ba simply reduced the space for the off-central shift in Ti in the lattice and hence the domain polarization. A-site cation ordering in BST and its influence on the density of electronic states were also explored. The effect of doping with strontium ions in the BST compound on the density of electronic states was investigated using ab initio methods. As the calculations showed, doping BT with Sr2+ atoms led to an increase in the bandgap. 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subjects | Anomalies Barium titanates Ceramics Composition Density Dielectric properties Doping Electric fields Electron states Ferroelectric materials Ferroelectricity Ferroelectrics Grain size Investigations Lead free Mathematical analysis Perovskites Phase transitions Photovoltaic cells Raman spectra Second harmonic generation Software Substitution reactions Temperature Temperature dependence |
title | Temperature and E-Poling Evolution of Structural, Vibrational, Dielectric, and Ferroelectric Properties of Ba1−xSrxTiO3 Ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) |
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