High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

R. Armiento, B. Kozinsky, G. Hautier, M. Fornari, G. Ceder

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Abstract

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.

Original languageEnglish
Article number134103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number13
DOIs
StatePublished - Apr 14 2014

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