Phonons calculated from first-principles

Institute of Nuclear Physics, Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Cracow, Poland

Abstract

First-principle phonon calculations can be performed using standard DFT program and the direct method. For that the supercell of studied crystal must be optimized, the Hellmann-Feynman forces derived, the dynamical matrix constructed and diagonalized, and hence all phonon modes calculated. The method has already been applied to large number of crystals, including crystals with defects and surfaces.