Oxygen vacancy stabilized zirconia (OVSZ); a joint experimental and theoretical study

Abstract Understanding the phase formation in zirconia (ZrO 2 ) has triggered a great debate over the last couple of decades, with several mechanisms proposed so far. In the present letter, we demonstrate by well-optimized experimental measurements supported by Density Functional Theory (DFT) calculations that only O vacancies allow for the stabilization of the cubic ( c ) phase at room temperature. These vacancies distort the zirconia lattice, forcing the crystal to arrange itself in a high symmetric c structure.