Abstract
All Raman-active phonon modes of are investigated by first-principles linearized augmented plane-wave calculations based on density-functional theory for a fully optimized crystal structure. The calculated frequencies as well as the Raman scattering intensities are in excellent agreement with measured Raman spectra. The effect of site-selective isotope substitution on the Raman spectra is investigated. The substitution not only shifts the phonon frequencies, but also leads to dramatic changes in the scattering intensities.
- Received 10 July 2001
DOI:https://doi.org/10.1103/PhysRevB.65.064501
©2002 American Physical Society