Stromataxic Stabilization of a Metastable Layered ScFeO3 Polymorph

Lauren Garten, Zhen Jiang, Hanjong Paik, John Perkins, Arvin Kakekhani, Ruixiang Fei, Don Werder, Megan Holtz, David Ginley, Andrew Rappe, Darrell Schlom, Margo Staruch

Research output: Contribution to journalArticlepeer-review

6 Scopus Citations

Abstract

Metastable polymorphs--materials with the same stoichiometry as the ground state but a different crystal structure--enable many critical technologies. This work describes the development of a stabilization approach for metastable polymorphs that are difficult to achieve through other stabilization techniques (such as epitaxy or quenching) called stromataxy. Stromataxy is a method based on controlling the precursor structure during the initial stages of material growth to dictate phase formation. To illustrate this approach, we controlled the atomic layering of the precursors of ScFeO3 and stabilized the metastable P63cm phase, under conditions that previously led to the ground-state Ia3¯ bixbyite phase. Ab initio mechanistic calculations highlight the importance of the variable oxidation state of Fe and the layer stability during layer-by-layer growth. The broad applicability of a stromataxy approach was demonstrated by stabilizing this metastable phase on substrates that have previously been shown to stabilize other polymorphs under continuous growth. Stromataxy is shown as a viable option for accessing polymorphs that are close in energy, difficult to differentiate by strain, or that lack a well epitaxially matched substrate.
Original languageAmerican English
Pages (from-to)7423-7431
Number of pages9
JournalChemistry of Materials
Volume33
Issue number18
DOIs
StatePublished - 2021

NREL Publication Number

  • NREL/JA-5F00-81256

Keywords

  • calculations
  • crystal structure
  • iron compounds
  • metastable phases
  • stabilization
  • substrates

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