Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study
A combined experimental and theoretical study of Mg-doped LaGaO3 electrolyte was carried out, with the aim to unveil the interaction between oxygen vacancy (Vo) and perovskite B site cations. LaGaO3 (LG) and LaGa0.875Mg0.125O2.938 (LGM0125) samples were comprehensively characterized by X-ray absorpt...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2017-10, Vol.147 (14), p.144702-144702 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 144702 |
|---|---|
| container_issue | 14 |
| container_start_page | 144702 |
| container_title | The Journal of chemical physics |
| container_volume | 147 |
| creator | Gambino, Marianna Di Tommaso, Stefania Giannici, Francesco Longo, Alessandro Adamo, Carlo Labat, Frédéric Martorana, Antonino |
| description | A combined experimental and theoretical study of Mg-doped LaGaO3 electrolyte
was carried out, with the aim to unveil the interaction between oxygen vacancy (Vo) and
perovskite B site cations. LaGaO3 (LG) and
LaGa0.875Mg0.125O2.938 (LGM0125) samples were
comprehensively characterized by X-ray absorption spectroscopy (XAS) and X-ray
diffraction, in order to investigate short- and long-range structures of both undoped and
Mg-doped materials. XAS analysis evidenced a preferential Ga-Vo interaction in LGM0125,
confirmed by periodic hybrid density functional theory calculations, which were combined
with a symmetry-independent classes (SICs) approach in order to (a) obtain a detailed
picture of the different Mg and Vo configurations in the doped material and (b)
characterize the structural features of the conducting sites. Among the 28 structures of
LGM0125 considered in the SIC approach, the Ga–Vo–Ga and Ga–Vo–Mg axial configurations
(oriented along the b crystallographic axis) were found to be the most
stable. The relative stability of all vacancy configurations considered could be related
to geometric distortions of the B-sites, possibly significantly affecting the oxygen-ion
diffusion process in such electrolytes. |
| doi_str_mv | 10.1063/1.4993705 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1951562841</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1951562841</sourcerecordid><originalsourceid>FETCH-LOGICAL-c325t-1af2a5670eea18cf5d851c13eeb0d91ed7568f7b9b0536093d69c6bffbf38e633</originalsourceid><addsrcrecordid>eNp9kT1PxDAMhiMEEsfHwD-oxAJIBbu5pA0b4ls6xAJzlSYOFPWaI0kl-PfkdEwMTLbsx69sv4wdIZwjSH6B53OleA1ii80QGlXWUsE2mwFUWCoJcpftxfgBAFhX8xmbbsiRSUU_JgrapN6PhR5tMXijhyKmMJk0hZzaPiYf1v2Y4eLprbR-RbZY6Hv9zC-Lq8L4ZdePuURfKwr9ksaU59Zi6Z18oNRvJCf7fcB2nB4iHf7GffZ6d_ty_VAunu8fr68WpeGVSCVqV2khayDS2BgnbCPQICfqwCokWwvZuLpTHQguQXErlZGdc53jDUnO99nJRncV_OdEMbXLPhoaBj2Sn2KLSqCQVTPHjB7_QT_8FMa8XVshSpiLSolMnW4oE3yMgVy7ypfq8N0itGsDWmx_Dcjs2YaNpk96_bl_4B-g_IYM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2116045295</pqid></control><display><type>article</type><title>Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Gambino, Marianna ; Di Tommaso, Stefania ; Giannici, Francesco ; Longo, Alessandro ; Adamo, Carlo ; Labat, Frédéric ; Martorana, Antonino</creator><creatorcontrib>Gambino, Marianna ; Di Tommaso, Stefania ; Giannici, Francesco ; Longo, Alessandro ; Adamo, Carlo ; Labat, Frédéric ; Martorana, Antonino</creatorcontrib><description>A combined experimental and theoretical study of Mg-doped LaGaO3 electrolyte
was carried out, with the aim to unveil the interaction between oxygen vacancy (Vo) and
perovskite B site cations. LaGaO3 (LG) and
LaGa0.875Mg0.125O2.938 (LGM0125) samples were
comprehensively characterized by X-ray absorption spectroscopy (XAS) and X-ray
diffraction, in order to investigate short- and long-range structures of both undoped and
Mg-doped materials. XAS analysis evidenced a preferential Ga-Vo interaction in LGM0125,
confirmed by periodic hybrid density functional theory calculations, which were combined
with a symmetry-independent classes (SICs) approach in order to (a) obtain a detailed
picture of the different Mg and Vo configurations in the doped material and (b)
characterize the structural features of the conducting sites. Among the 28 structures of
LGM0125 considered in the SIC approach, the Ga–Vo–Ga and Ga–Vo–Mg axial configurations
(oriented along the b crystallographic axis) were found to be the most
stable. The relative stability of all vacancy configurations considered could be related
to geometric distortions of the B-sites, possibly significantly affecting the oxygen-ion
diffusion process in such electrolytes.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4993705</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Configurations ; Crystallography ; Density functional theory ; Electrolytes ; Magnesium ; Physics ; Vacancies</subject><ispartof>The Journal of chemical physics, 2017-10, Vol.147 (14), p.144702-144702</ispartof><rights>Author(s)</rights><rights>2017 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c325t-1af2a5670eea18cf5d851c13eeb0d91ed7568f7b9b0536093d69c6bffbf38e633</citedby><cites>FETCH-LOGICAL-c325t-1af2a5670eea18cf5d851c13eeb0d91ed7568f7b9b0536093d69c6bffbf38e633</cites><orcidid>0000-0002-2638-2735</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.4993705$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76353</link.rule.ids></links><search><creatorcontrib>Gambino, Marianna</creatorcontrib><creatorcontrib>Di Tommaso, Stefania</creatorcontrib><creatorcontrib>Giannici, Francesco</creatorcontrib><creatorcontrib>Longo, Alessandro</creatorcontrib><creatorcontrib>Adamo, Carlo</creatorcontrib><creatorcontrib>Labat, Frédéric</creatorcontrib><creatorcontrib>Martorana, Antonino</creatorcontrib><title>Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study</title><title>The Journal of chemical physics</title><description>A combined experimental and theoretical study of Mg-doped LaGaO3 electrolyte
was carried out, with the aim to unveil the interaction between oxygen vacancy (Vo) and
perovskite B site cations. LaGaO3 (LG) and
LaGa0.875Mg0.125O2.938 (LGM0125) samples were
comprehensively characterized by X-ray absorption spectroscopy (XAS) and X-ray
diffraction, in order to investigate short- and long-range structures of both undoped and
Mg-doped materials. XAS analysis evidenced a preferential Ga-Vo interaction in LGM0125,
confirmed by periodic hybrid density functional theory calculations, which were combined
with a symmetry-independent classes (SICs) approach in order to (a) obtain a detailed
picture of the different Mg and Vo configurations in the doped material and (b)
characterize the structural features of the conducting sites. Among the 28 structures of
LGM0125 considered in the SIC approach, the Ga–Vo–Ga and Ga–Vo–Mg axial configurations
(oriented along the b crystallographic axis) were found to be the most
stable. The relative stability of all vacancy configurations considered could be related
to geometric distortions of the B-sites, possibly significantly affecting the oxygen-ion
diffusion process in such electrolytes.</description><subject>Configurations</subject><subject>Crystallography</subject><subject>Density functional theory</subject><subject>Electrolytes</subject><subject>Magnesium</subject><subject>Physics</subject><subject>Vacancies</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9kT1PxDAMhiMEEsfHwD-oxAJIBbu5pA0b4ls6xAJzlSYOFPWaI0kl-PfkdEwMTLbsx69sv4wdIZwjSH6B53OleA1ii80QGlXWUsE2mwFUWCoJcpftxfgBAFhX8xmbbsiRSUU_JgrapN6PhR5tMXijhyKmMJk0hZzaPiYf1v2Y4eLprbR-RbZY6Hv9zC-Lq8L4ZdePuURfKwr9ksaU59Zi6Z18oNRvJCf7fcB2nB4iHf7GffZ6d_ty_VAunu8fr68WpeGVSCVqV2khayDS2BgnbCPQICfqwCokWwvZuLpTHQguQXErlZGdc53jDUnO99nJRncV_OdEMbXLPhoaBj2Sn2KLSqCQVTPHjB7_QT_8FMa8XVshSpiLSolMnW4oE3yMgVy7ypfq8N0itGsDWmx_Dcjs2YaNpk96_bl_4B-g_IYM</recordid><startdate>20171014</startdate><enddate>20171014</enddate><creator>Gambino, Marianna</creator><creator>Di Tommaso, Stefania</creator><creator>Giannici, Francesco</creator><creator>Longo, Alessandro</creator><creator>Adamo, Carlo</creator><creator>Labat, Frédéric</creator><creator>Martorana, Antonino</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-2638-2735</orcidid></search><sort><creationdate>20171014</creationdate><title>Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study</title><author>Gambino, Marianna ; Di Tommaso, Stefania ; Giannici, Francesco ; Longo, Alessandro ; Adamo, Carlo ; Labat, Frédéric ; Martorana, Antonino</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c325t-1af2a5670eea18cf5d851c13eeb0d91ed7568f7b9b0536093d69c6bffbf38e633</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Configurations</topic><topic>Crystallography</topic><topic>Density functional theory</topic><topic>Electrolytes</topic><topic>Magnesium</topic><topic>Physics</topic><topic>Vacancies</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gambino, Marianna</creatorcontrib><creatorcontrib>Di Tommaso, Stefania</creatorcontrib><creatorcontrib>Giannici, Francesco</creatorcontrib><creatorcontrib>Longo, Alessandro</creatorcontrib><creatorcontrib>Adamo, Carlo</creatorcontrib><creatorcontrib>Labat, Frédéric</creatorcontrib><creatorcontrib>Martorana, Antonino</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gambino, Marianna</au><au>Di Tommaso, Stefania</au><au>Giannici, Francesco</au><au>Longo, Alessandro</au><au>Adamo, Carlo</au><au>Labat, Frédéric</au><au>Martorana, Antonino</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study</atitle><jtitle>The Journal of chemical physics</jtitle><date>2017-10-14</date><risdate>2017</risdate><volume>147</volume><issue>14</issue><spage>144702</spage><epage>144702</epage><pages>144702-144702</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A combined experimental and theoretical study of Mg-doped LaGaO3 electrolyte
was carried out, with the aim to unveil the interaction between oxygen vacancy (Vo) and
perovskite B site cations. LaGaO3 (LG) and
LaGa0.875Mg0.125O2.938 (LGM0125) samples were
comprehensively characterized by X-ray absorption spectroscopy (XAS) and X-ray
diffraction, in order to investigate short- and long-range structures of both undoped and
Mg-doped materials. XAS analysis evidenced a preferential Ga-Vo interaction in LGM0125,
confirmed by periodic hybrid density functional theory calculations, which were combined
with a symmetry-independent classes (SICs) approach in order to (a) obtain a detailed
picture of the different Mg and Vo configurations in the doped material and (b)
characterize the structural features of the conducting sites. Among the 28 structures of
LGM0125 considered in the SIC approach, the Ga–Vo–Ga and Ga–Vo–Mg axial configurations
(oriented along the b crystallographic axis) were found to be the most
stable. The relative stability of all vacancy configurations considered could be related
to geometric distortions of the B-sites, possibly significantly affecting the oxygen-ion
diffusion process in such electrolytes.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4993705</doi><tpages>12</tpages><orcidid>https://orcid.org/0000-0002-2638-2735</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2017-10, Vol.147 (14), p.144702-144702 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1951562841 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Configurations Crystallography Density functional theory Electrolytes Magnesium Physics Vacancies |
| title | Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-21T20%3A59%3A07IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Defect%20interaction%20and%20local%20structural%20distortions%20in%20Mg-doped%20LaGaO3:%20A%20combined%20experimental%20and%20theoretical%20study&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Gambino,%20Marianna&rft.date=2017-10-14&rft.volume=147&rft.issue=14&rft.spage=144702&rft.epage=144702&rft.pages=144702-144702&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.4993705&rft_dat=%3Cproquest_cross%3E1951562841%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2116045295&rft_id=info:pmid/&rfr_iscdi=true |