TiC lattice dynamics from ab initio calculations
Institute of Nuclear Physics, ul. Radzikowskiego 152, 31-342 Cracow, Poland
Corresponding author: a firstname.lastname@example.org
Published online: 15 July 1999
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 a 2 x 2 x 2 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.
PACS: 63.20.-e – Phonons in crystal lattices / 71.15.Nc – Total energy and cohesive energy calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999