Abstract
A systematic simulation study of low‐energy phases of HfO2 and ZrO2, including 24‐atomic cells derived from 180° interphases, leads to a new monoclinic Pc phase (mIII) with a monoclinic angle and a polarization of 0.3 C m−2. This opens up a new transition path toward the monoclinic P2 1 /c phase (m) starting from the tetragonal P4 2 /nmc phase (t), with comparable lower‐energy barriers, where the high‐symmetric phases show the largest temperature dependence. The tetragonal P4 2 /nmc phase, the cubic (c) phase, and the less investigated cubic (cII) phase are favored.
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