Abstract
The phase structure and electronic properties of c-ZrO2, t-ZrO2 and m-ZrO2 are calculated and compared using density functional theory. By calculating the energies for different lattice constants, the crystal structures of the three zirconia polymorphs are optimised. The calculation results are in good agreement with related experimental data and the cohesive energies do reflect the relative phase stability of the three zirconia polymorphs. The valence electronic density of states and the charge distributions on some typical planes are presented and discussed to investigate the valence electronic structure, the special electronic properties, and the Zr–O bond strength. The calculation results in this paper would be helpful to further predict the zirconia phase transition and some basic physical properties.
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