Roles of Structural Coordination and Strain Orientation in the Phase Stability of Ferroelectric HfO$_2$

Abstract

Phase stabilization continues to be a critical issue in hafnium oxide (HfO$_2$) due to the interdependence of various contributing factors. Using first-principles calculations, we analyze the effects of strain and doping on stabilizing the ferroelectric phase. We found that combining Y-doping, O-vacancy, and compressive biaxial strain, particularly in the (111) orientation, offers an optimal pathway for stabilizing the ferroelectric phase of HfO$_2$. Analysis of structural coordination reveals how compressive strain affects phase competition. Crystallography analysis provides insights into the advantage of the (111) strain orientation compared to the (001) orientation. The impact of dopants is discussed in the context of these findings.