| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9781707 | Journal of Physics and Chemistry of Solids | 2005 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Roman Sikora,