Structural Transformation Relationship for Hafnia Ferroelectric Phase

Abstract:

The ferroelectricity of hafnia-based thin films with a dominant phase of orthorhombic Pca2₁ has been reported. However, the relationship of structural transformations between the orthorhombic Pca2₁ and other hafnia structures remains unclear. In this work, all the structures have been optimized. Then, the fluorite-related structures have been used to analyze the structural relationship. Calculations of the lattice energies and the relative atomic displacements between the structures suggest that the Pca2₁ phase may originate from the P4₂/nmc or Pbca phases.

• Periodical: Advanced Materials Research (Volume 873)
• Pages: 865-870
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.873.865
• Online since: December 2013
• Authors: Hai Zhu Xiao*, Fei Ye, Da Yu Zhou, Fei Ming Bai
• Keywords: Ferroelectric Phase, Hafnia, Stability, Structural Origin

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