First-principles study of the effect of pressure on the five zirconia polymorphs. I. Structural, vibrational, and thermoelastic properties

The structural parameters and phonon spectra of the five known polymorphs of zirconia are computed for pressures up to 48 GPa with density-functional perturbation theory within both the local-density and the generalized gradient approximations. Thermoelastic properties in the quasiharmonic approximation, including Grüneisen mode parameters (Part I), and dielectric properties, including the lattice contribution and the Raman spectra (Part II) are derived from the phonon calculations and compared to results of experiments and previous computations.