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The structural, mechanical and thermodynamic properties of ZrO2 polymorphs (namely, monoclinic (P21/c), tetragonal (P42/nmc), cubic (Fm3¯m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91). It is found that the structural parameters of ZrO2 polymorphs calculated by PBE and PW91 functionals are highly consistent with previous experiments...
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