Exchange-correlation effects in the monoclinic to tetragonal phase stabilization of yttrium-doped ZrO 2: A first-principles approach

Data di pubblicazione: 27 Dic 2011

RivistaFonte dati: ARCHIVIO

We describe, within an ab initio approach, the stabilization of the tetragonal phase versus 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 such as zirconia or hafnia, with different and less characterized dopants.

Editore
American Physical Society
Fonte
Physical Review B
ID archivio
5c7ee94fa1c183e6a98018e51da753da
Riferimenti
Volume: 84 Issue: 21 Pages: 214113