Structural and electronic properties of zirconia phases: A FP-LAPW investigations

Abstract

The structural and electronic properties of ZrO 2 polymorphs were investigated using density functional theory (DFT). The Kohn–Sham equations were solved by applying the full-potential linearized augmented plane wave (FP-LAPW) method. We used the generalized gradient approximation (GGA) in the Perdew–Wang formalism to the exchange and correlation energy functional. The ground state properties such as lattice parameter, transition pressures, bulk modulus and its pressure derivative as well as the structural phase stability were calculated. The results were compared with previous calculations and experimental data when available. The FP-LAPW method correctly orders the zero temperature energies of all zirconia polymorphs. We have also studied the effect of distortion from the cubic to the tetragonal structure on the basis of charge density calculations. On the other hand, band structure and density of states (DOS), which allow us to discuss the features of orbital mixing, are also given. Our results suggest that the cotunnite structure should be better than the other zirconia phases as gate dielectric material.