Roles of structural coordination and strain orientation in the phase stability of ferroelectric HfO2
Abstract
Phase stabilization continues to be a critical issue in hafnium oxide (HfO2) due to the interdependence of various contributing factors. Using first-principles calculations, we analyze the effects of strain orientation and doping on stabilizing the ferroelectric phase. We found that the (111) orientation with a densely packed arrangement (8.8 Hf/nm2) yields lower transition stress (−59.09 to −50.16 meV/Å3) and enhanced ferroelectric displacement at Y-doping of 2.08 % and oxygen vacancies of 1.04 %. Meanwhile, the (001) orientation requires higher stress or dopant levels for comparable stabilization. Analyses of bond lengths, atomic coordination, Bader charges, and crystallographic features further reveal that the improved stabilization originates from synergistic strain-dopant coupling, orientation-dependent crystallographic effects, and anisotropic dopant-lattice interactions. These findings provide atomistic insights into phase stability and provide design pathways for optimizing extrinsic factors in device applications.
Publication Title
Computational Condensed Matter
Recommended Citation
Aladese, A., & Shen, X. (2025). Roles of structural coordination and strain orientation in the phase stability of ferroelectric HfO2. Computational Condensed Matter, 45 https://doi.org/10.1016/j.cocom.2025.e01161
