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All Raman-active phonon modes of YBa 2 Cu 3 O 7 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.doi:10.1103/physrevb.65.064501 fatcat:2uzcnjgrwjc4begrusqwnldrq4