Ab initiostructure and zone-center phonons in
- 1 April 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 61 (13), 8806-8813
- https://doi.org/10.1103/physrevb.61.8806
Abstract
The TO phonon frequencies are calculated in the frozen phonon approximation from first-principles calculations using the full-potential linearized augmented plane-wave method. A good agreement with the experimental data available for the and E modes is found. The largest deviations from experiment, obtained for the softest and the hardest of the modes, are shown to be due to anharmonic effects. The displacement pattern of different modes becomes available from the calculated eigenvectors. For the silent mode, a full set of phonon frequencies and eigenvectors is predicted from the calculation. The attribution of experimentally measured E modes is proposed on the basis of their different behavior with respect to the isotope shift.
Keywords
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