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

Davide Sangalli, Alberto Debernardi

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…