Theoretical modeling via density functional theory calculations is carried out to investigate the effects of shear strain on the HfO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> and <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">ZrO₂</tex> ferroelectric orthorhombic phases. It is found that the relative stabilities dramatically change among ferroelectric orthorhombic oIII-phase <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">(Pca2₁)</tex> , oIV-phase <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">(Pmn2₁)</tex> , and dielectric monoclinic m-phase <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">(P 2₁ / c)</tex> under shear strain. As a result, the oIV-phase behaves as a buffer state hindering the oIII-phase from transforming into m-phase under thermal disturbance at finite temperature. Meanwhile the reduced coercive fields of oIII-phase and oIV-phase under shear strain also provide one explanation for the much smaller observed coercive field in experiments than theoretical calculations.
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Chen et al. (2024) studied this question.
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