Journal
PHYSICAL REVIEW B
Volume 89, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.134103
Keywords
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Funding
- Robert Bosch LLC
- Swedish Research Council [621-2011-4249]
- Linnaeus Environment at Linkoping on Nanoscale Functional Materials (LiLi-NFM)
- VR
- FRS-FNRS
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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.
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