Structural phase purification of bulk HfO2:Y through pressure cycling

J. L. Musfeldt, Sobhit Singh, Shiyu Fan, Yanhong Gu, Xianghan Xu, S. W. Cheong, Z. Liu, David Vanderbilt, Karin M. Rabe

Research output: Contribution to journalArticlepeer-review


We combine synchrotron-based infrared absorption and Raman scattering spectroscopies with diamond anvil cell techniques and first-principles calculations to explore the properties of hafnia under compression. We find that pressure drives HfO2:7%Y from the mixed monoclinic (P21/c) + antipolar orthorhombic (Pbca) phase to pure antipolar orthorhombic (Pbca) phase at approximately 6.3 GPa. This transformation is irreversible, meaning that upon release, the material is kinetically trapped in the Pbca metastable state at 300 K. Compression also drives polar orthorhombic (Pca21) hafnia into the tetragonal (P42/nmc) phase, although the latter is not metastable upon release. These results are unified by an analysis of the energy landscape.

Original languageEnglish (US)
Article numbere2312571121
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number5
StatePublished - 2024

All Science Journal Classification (ASJC) codes

  • General


  • competing phases
  • hafnia
  • phase purification
  • pressure cycling
  • vibrational spectroscopies


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