High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
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
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.
High-throughput, DFT, piezoelectric, thermodynamic stability
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-106609DOI: 10.1103/PhysRevB.89.134103ISI: 000337285000001OAI: oai:DiVA.org:liu-106609DiVA: diva2:717171
FunderSwedish Research Council, 621-2011-4249