Exchange-correlation effects in the monoclinic to tetragonal phase stabilization of Yttrium-doped ZrO2: a first-principles approach

TL;DR

This study uses first-principles calculations to analyze how exchange-correlation effects influence the stabilization of tetragonal phase over monoclinic in Yttrium-doped Zirconia, revealing a delicate energy balance involved.

Contribution

It demonstrates a detailed ab-initio approach to predict phase stabilization in doped Zirconia, considering electrostatic, kinetic, and exchange-correlation effects.

Findings

Tetragonal phase better screened in doping perturbation

Correlation energy sacrificed in tetragonal phase stabilization

Method applicable to other doped materials like Hafnia

Abstract

We describe, within an ab-initio approach, the stabilization of the tetragonal phase vs. the monoclinic one in Yttrium-doped Zirconia. The process is believed to be influenced from different mechanisms. Indeed we show that there is a delicate balance between the change in electrostatic and kinetic energy and exchange-correlation effects. In the tetragonal phase the perturbation induced by doping is better screened at the price of sacrificing correlation energy. Our work opens the opportunity to use the same approach to predict the tetragonal phase stabilization of materials like Zirconia or Hafnia, with different and less characterized dopants.