Screening for high-performance piezoelectrics using high-throughput density functional theory
Name
Armiento-2011-Screening for high-performance piezoelectrics.pdf
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Author(s)
Armiento, Rickard R.
Kozinsky, Boris
Fornari, Marco
Ceder, Gerbrand
Date Issued
July 2011
Journal
Physical Review B
Publisher
American Physical Society
Citation
Armiento, Rickard et al. “Screening for high-performance piezoelectrics using high-throughput density functional theory.” Physical Review B 84 (2011). ©2011 American Physical Society.
Version
Final published version
Abstract
We present a large-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, which can be seen as the fundamental building blocks from which to create alloys with potentially good piezoelectric performance. This screening finds all the alloy end points used in three well-known high-performance piezoelectrics. The energy differences between different structural distortions, deformation, coupling between the displacement of the A and B sites, spontaneous polarization, Born effective charges, and stability is analyzed in each composition. We discuss the features that cause the high piezoelectric performance of the well-known piezoelectric lead zirconate titanate (PZT), and investigate to what extent these features occur in other compositions. We demonstrate how our results can be useful in the design of isovalent alloys with high piezoelectric performance.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.014103
