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High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5571-0814
Research and Technology Center, Robert Bosch LLC, Cambridge, Massachusetts, USA.
Université catholique de Louvain, Belgium.
Central Michigan University, Mount Pleasant, Michigan, USA.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 13, 134103- p.Article in journal (Refereed) Published
Abstract [en]

We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 89, no 13, 134103- p.
Keyword [en]
High-throughput, DFT, piezoelectric, thermodynamic stability
National Category
Condensed Matter Physics
URN: urn:nbn:se:liu:diva-106609DOI: 10.1103/PhysRevB.89.134103ISI: 000337285000001OAI: diva2:717171
Swedish Research Council, 621-2011-4249
Available from: 2014-05-14 Created: 2014-05-14 Last updated: 2014-08-14Bibliographically approved

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