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dc.contributor.authorIkeda, Yoshitakaen
dc.contributor.authorMinami, Susumuen
dc.contributor.authorShimada, Takahiroen
dc.contributor.alternative池田, 善孝ja
dc.contributor.alternative見波, 将ja
dc.contributor.alternative嶋田, 隆広ja
dc.date.accessioned2024-12-09T05:00:46Z-
dc.date.available2024-12-09T05:00:46Z-
dc.date.issued2024-12-07-
dc.identifier.urihttp://hdl.handle.net/2433/290864-
dc.description.abstractRealization of ultrasmall scale electromechanical materials has been promising for advanced functional devices. Recently, single-atom devices have been proposed as the ultimate miniaturization of functional devices beyond the nanoscale; however, achieving an atomic-scale local electromechanical response is still challenging due to physical size limitation of electromechanical properties as well as technical difficulties in fabricating the functional materials in a single atom precision. Here, we demonstrate a non-trivial negative electromechanical response at an oxygen vacancy in paraelectric BaHfO₃ using first-principles finite electric field calculations. We find an electrostrictive response at the vacancy site in the same order of magnitude in well-known oxide materials. Surprisingly, we also discover an unusual “negative” sign of electrostriction in the oxygen vacancy. The detailed electronic structure analysis demonstrates that a unique electric field response of a localized defect electronic structure is the origin of this negative electrostriction of vacancy. The present results provide an important implication for the design of ultra-small electromechanical functions at an atomic scale.en
dc.language.isoeng-
dc.publisherAIP Publishingen
dc.rights© 2024 Author(s).en
dc.rightsAll article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.en
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional theoryen
dc.subjectElectronic band structureen
dc.subjectStrain measurementen
dc.subjectCrystallographic defectsen
dc.subjectDielectric materialsen
dc.subjectDielectric propertiesen
dc.subjectPerovskitesen
dc.titleEmergent local negative electrostriction induced by oxygen vacancy in BaHfO₃: Defect engineeringen
dc.typejournal article-
dc.type.niitypeJournal Article-
dc.identifier.jtitleJournal of Applied Physicsen
dc.identifier.volume136-
dc.identifier.issue21-
dc.relation.doi10.1063/5.0233229-
dc.textversionpublisher-
dc.identifier.artnum214101-
dcterms.accessRightsopen access-
dc.identifier.pissn0021-8979-
dc.identifier.eissn1089-7550-
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