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

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

PHYSICAL REVIEW B 89 , 134103 (2014)

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.

Stability (upper graph) and energy preference for TET distortion (lower graph) in eV / atom for relevant alloys with Li with the components of the (K , Na)(Nb , Ta)O 3 system. The system becomes less stable the more Li is added, but it also more strongly prefers the TET distortion.

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Last updated: 06/20/14