Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices

dc.contributor.authorDai, Qingqing
dc.contributor.authorLüders, Ulrike
dc.contributor.authorFrésard, Raymond
dc.contributor.authorEckern, Ulrich
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.institutionNormandie Université; ENSICAEN, UNICAEN, CNRS, CRISMAT; 14000 Caen France
dc.contributor.institutionInstitut für Physik; Universität Augsburg; 86135 Augsburg Germany
dc.date.accessioned2018-05-14T13:37:05Z
dc.date.available2018-05-14T13:37:05Z
dc.date.issued2018-05-04
dc.date.published-online2018-05-04
dc.date.published-print2018-06
dc.description.abstractThe (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.
dc.eprint.versionPost-print
dc.identifier.citationDai Q, Lüders U, Frésard R, Eckern U, Schwingenschlögl U (2018) Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices. Advanced Materials Interfaces: 1701169. Available: http://dx.doi.org/10.1002/admi.201701169.
dc.identifier.doi10.1002/admi.201701169
dc.identifier.issn2196-7350
dc.identifier.journalAdvanced Materials Interfaces
dc.identifier.urihttp://hdl.handle.net/10754/627845
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/full/10.1002/admi.201701169
dc.relation.urlhttps://opus.bibliothek.uni-augsburg.de/opus4/files/41819/41819.pdf
dc.rightsArchived with thanks to Advanced Materials Interfaces
dc.rightsThis file is an open access version redistributed from: https://opus.bibliothek.uni-augsburg.de/opus4/files/41819/41819.pdf
dc.subjectLaVO 3
dc.subjectSrVO 3
dc.subjectsuperlattice
dc.subjecttransition metal oxide
dc.titleElectronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices
dc.typeArticle
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Dai, Qingqing,equals">Dai, Qingqing</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Lüders, Ulrike,equals">Lüders, Ulrike</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Frésard, Raymond,equals">Frésard, Raymond</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Eckern, Ulrich,equals">Eckern, Ulrich</a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0003-4179-7231&spc.sf=dc.date.issued&spc.sd=DESC">Schwingenschlögl, Udo</a> <a href="https://orcid.org/0000-0003-4179-7231" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><br><h5>KAUST Department</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Computational Physics and Materials Science (CPMS),equals">Computational Physics and Materials Science (CPMS)</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Material Science and Engineering Program,equals">Material Science and Engineering Program</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Physical Science and Engineering (PSE) Division,equals">Physical Science and Engineering (PSE) Division</a><br><br><h5>Online Publication Date</h5>2018-05-04<br><br><h5>Print Publication Date</h5>2018-06<br><br><h5>Date</h5>2018-05-04</span>
display.details.right<span><h5>Abstract</h5>The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.<br><br><h5>Citation</h5>Dai Q, Lüders U, Frésard R, Eckern U, Schwingenschlögl U (2018) Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices. Advanced Materials Interfaces: 1701169. Available: http://dx.doi.org/10.1002/admi.201701169.<br><br><h5>Acknowledgements</h5>The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=Wiley,equals">Wiley</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=Advanced Materials Interfaces,equals">Advanced Materials Interfaces</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1002/admi.201701169">10.1002/admi.201701169</a><br><br><h5>Additional Links</h5>https://onlinelibrary.wiley.com/doi/full/10.1002/admi.201701169https://opus.bibliothek.uni-augsburg.de/opus4/files/41819/41819.pdf</span>
kaust.personDai, Qingqing
kaust.personSchwingenschlögl, Udo
orcid.authorDai, Qingqing
orcid.authorLüders, Ulrike
orcid.authorFrésard, Raymond
orcid.authorEckern, Ulrich
orcid.authorSchwingenschlögl, Udo::0000-0003-4179-7231
orcid.id0000-0003-4179-7231
refterms.dateFOA2023-03-15T11:44:06Z
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