Phonon Spectra of YTiO_3 and Y_2Ti_2O_7: Ab Initio Calculations

摘要

Using the Hartree--Fock and density-functional methods, we have calculated the structure and the lattice dynamics of YTiO_3. Frequencies of Raman and IR phonons of this crystal have been determined. The crystal structure and phonon spectrum of Y_2Ti_2O_7 have been calculated.