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Antiferroelectricity in thin-film<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>from first principles
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). We find a small energy difference of ~ 1 meV/f.u. between the nonpolar tetragonal and polar orthorhombic structures, characteristic of antiferroelectricity. The requisite first-order transition between the …