Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 Using First-Principles Calculations

Abstract

In this study, we performed systematic search for dopants to stabilize the tetragonal structure of HfO2 and ZrO2 by using first-principles calculations. Whole impurity configurations within the supercell, more than 12,000 systems, are examined and the most stable configurations are assumed to be realized. We reveal the contributions of the dopants to the structural stability of tetragonal phase, and that Si or Ge significantly stabilize the tetragonal phase.