Abstract
The stabilities of hafnium and zirconium oxide ferroelectric orthorhombic phases, oIII-phase (Pca21) and oIV-phase (Pmn21), under shear strain are investigated theoretically by atomic modeling with density functional theory calculations. The results indicate that oIV-phase serves as a buffer state preventing oIII-phase from transforming into m-phase (P21/c) under structural distortion caused by shear strain and meanwhile preserves the remanent polarization to some certain degree. Shear strain will also induce the reduction in coercive field of the HZO film due to the distortion of oIII-phase or phase transition into oIV-phase. It is very possible to identify oIV-phase with careful analysis of high-resolution transmission electron microscopy and high-angle annular dark-field STEM images at the region having a crystal tilt angle smaller than 86°.
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