Abstract:
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 2x2x2supercell. 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.
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Received 23 February 1998
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Jochym, P., Parlinski, K. & Sternik, M. TiC lattice dynamics from ab initio calculations. Eur. Phys. J. B 10, 9–13 (1999). https://doi.org/10.1007/s100510050823
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DOI: https://doi.org/10.1007/s100510050823