Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in the 2x2x2 supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes.
@article{arxiv.1301.6077,
title = {TiC lattice dynamics from ab initio calculations},
author = {Paweł T. Jochym and Małgorzata Sternik and Krzysztof Parlinski},
journal= {arXiv preprint arXiv:1301.6077},
year = {2013}
}