Cubic-to-tetragonal phase transition of HfO 2 from computational study

Abstract

The structural and electronic properties of HfO 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 in the Perdew–Wang formalism to the exchange and correlation energy functional. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability were calculated and compared to the available experimental data and previous theoretical works. The FP-LAPW method correctly orders the zero temperature energies of hafnia polymorphs. The effect of distortion from the cubic to the tetragonal structure has also been studied on the basis of charge density calculations.