Ab initio study of phonons in the rutile structure of TiO2 Original Research Article

The local-density approximation is used to find the phonon dispersion relations, total and partial phonon density of states for TiO2 crystal of rutile structure. For that the Hellmann–Feynman forces were computed and direct method applied. Some thermodynamic quantities are also presented. Calculated results are analyzed and compared with the experimental neutron scattering and optic data. Good agreement has been achieved. A giant LO/TO splitting is observed for A2u and Eu modes.