Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph

Lauren Garten, Paul Ndione, David Ginley, Shyam Dwaraknath, Julian Walker, John Mangum, Yoonsang Park, Venkatraman Gopalan, Brian Gorman, Laura Schelhas, Michael Toney, Susan Trolier-McKinstry, Kristin Persson, Daniel Beaton

Research output: Contribution to journalArticlepeer-review

7 Scopus Citations


Many technologically critical materials are metastable under ambient conditions, yet the understanding of how to rationally design and guide the synthesis of these materials is limited. This work presents an integrated approach that targets a metastable lead-free piezoelectric polymorph of SrHfO3. First-principles calculations predict that the previous experimentally unrealized, metastable P4mm phase of SrHfO3 should exhibit a direct piezoelectric response (d33) of 36.9 pC N−1 (compared to d33 = 0 for the ground state). Combining computationally optimized substrate selection and synthesis conditions lead to the epitaxial stabilization of the polar P4mm phase of SrHfO3 on SrTiO3. The films are structurally consistent with the theory predictions. A ferroelectric-induced large signal effective converse piezoelectric response of 5.2 pm V−1 for a 35 nm film is observed, indicating the ability to predict and target multifunctionality. This illustrates a coupled theory-experimental approach to the discovery and realization of new multifunctional polymorphs.

Original languageAmerican English
Article number1800559
Number of pages5
JournalAdvanced Materials
Issue number25
StatePublished - 2018

Bibliographical note

Publisher Copyright:
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

NREL Publication Number

  • NREL/JA-5K00-71614


  • lead-free piezoelectrics
  • metastability
  • theory-guided synthesis


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