First Principle Study of Phonon in BE2C

Abstract

The phonon properties of Be₂C of antifluorite structure was computed with ab initio Density Functional Theory calculations using the generalized gradient approximation (GGA). The structure is used as a UV resistive and hard material. The obtained phonon dispersion indicates antifluorite Be2C are dynamically stable and the obtained phonon DOS indicates high oscillations in the higher frequency ranges.