Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

Abstract

The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g., inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.