# Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping

## TL;DR

This study uses density functional theory to show that Y2O3 doping stabilizes ferroelectric phases in hafnia and zirconia, potentially enabling new ferroelectric materials.

## Contribution

It demonstrates that Y2O3 doping stabilizes ferroelectric phases in hafnia and zirconia using large supercell DFT simulations, a novel computational approach.

## Key findings

- Y2O3 doping stabilizes ferroelectric orthorhombic phase
- Doping favors polar phase over monoclinic phase
- Applicable to both hafnia and zirconia

## Abstract

We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the centrosymmetric cubic and monoclinic phases compared with the polar orthorhombic phase. We find that Y2O3-doping stabilizes the polar ferroelectric phase over the monoclinic baddeleyite phase in both hafnia and zirconia.