Phonon spectrum of Nd2Zr2O7 crystal: Ab initio calculation

Abstract

Crystal structure and phonon spectrum of rare-earth pyroclore oxide Nd2Zr2O7 were studied within the framework of density functional theory and MO LKAO approach. The calculations were performed by using hybrid functionals that take into account both local and nonlocal (at the Hartree-Fock formalism) exchanges. Calculations were performed with the functionals PBESOL0 and PBE0. The fundamental vibration frequencies of Nd2Zr2O7 were calculated. The calculations were performed in the CRYSTAL17 program designed to simulate periodic structures. © Kazan Federal University (KFU).