Studies of Perovskite Materials for High Performance Piezoelectrics and Non- Volatile Memory

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dc.contributor.authorQi, Tingting
dc.contributor.authorBennett, Joseph
dc.contributor.authorAl-Saidi, Wissam
dc.contributor.authorGrinberg, Ilya
dc.contributor.authorRappe, Andrew M.
dc.date.accessioned2026-02-03T18:15:22Z
dc.date.issued2011-06
dc.description2011 DoD High Performance Computing Modernization Program Users Group Conference, June 20-23, 2011, Portland, USA
dc.description.abstractPerovskite materials are crucial in a variety of important technological applications. Using quantum-mechanical simulations, we have computationally investigated ferroelectric materials for applications in computer memory and piezoelectric devices. We have determined that tetragonality of perovskite ferroelectrics, which is crucial for high piezoelectric performance, exhibits a quadratic dependence on the displacement of the B-site cations only. This provides guidance for the design of ferroelectrics and piezoelectrics with desired properties. We have also shown that a high piezoelectric response is likely to be present in lead-free, environmentally-friendly Sn(Al<sub>1/2</sub>Nb<sub>1/2</sub>O₃) solid solutions. In a study of ultrathin ferroelectric films, we have shown that the details of metal-oxide bonding at the electrode-ferroelectric interface such as oxide termination play an important role in determining polarization stability and the miniaturization limit of ferroelectric devices. <sub>:subscript
dc.description.sponsorshipThis work was supported by the Office of Naval Research under grants N00014-09-1-0157 and N00014-09-1-0455, by the Air Force Office of Scientific Research Grant No. FA9550-10-1-0248, the MEREST grant, and the DMR05-20020. This work was also supported by the US Department of Energy Office of Basic Energy Sciences, under grant number DEFG0207ER15920 and DE-FG02-07ER46431. Computational support was provided by a Challenge grant from the High Performance Computing Modernization Program of the US Department of Defense.
dc.description.urihttps://cpb-us-w2.wpmucdn.com/web.sas.upenn.edu/dist/c/190/files/2019/10/Qi11p459.pdf
dc.format.extent11 pages
dc.genreconference papers and proceedings
dc.genrepreprints
dc.identifierdoi:10.13016/m25ixp-zzvx
dc.identifier.urihttp://hdl.handle.net/11603/41741
dc.language.isoen
dc.relation.isAvailableAtThe University of Maryland, Baltimore County (UMBC)
dc.relation.ispartofUMBC Chemistry & Biochemistry Department
dc.rightsThis item is likely protected under Title 17 of the U.S. Copyright Law. Unless on a Creative Commons license, for uses protected by Copyright Law, contact the copyright holder or the author.
dc.subjectUMBC High Performance Computing Facility (HPCF)
dc.titleStudies of Perovskite Materials for High Performance Piezoelectrics and Non- Volatile Memory
dc.typeText
dcterms.creatorhttps://orcid.org/0000-0002-7971-4772

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