Phonon Spectrum of La2Zr2O7: ab initio Calculation

Abstract

The crystal structure and the phonon spectrum of a La₂Zr₂O₇ crystal have been investigated in terms of the MO LCAO approach using DFT hybrid functionals that take into account the contribution of the nonlocal exchange within the Hartree–Fock formalism. The frequencies, symmetry species, and intensities of IR and Raman active fundamental vibrations are determined. Elastic constants are calculated. The calculations have been carried out using the new version of the CRYSTAL program—CRYSTAL17—designed to model periodic structures within the MO LCAO approach.