Abstract
We have investigated all Raman-active phonon modes (A 1 g , B 2 g , and B 3 g symmetry) of YBa 2Cu 3O 7 by first-principles LAPW calculations based on density functional theory. We demonstrate that an excellent overall agreement between measured and calculated phonon frequencies can only be achieved on the basis of a fully optimized crystal structure. The Raman scattering intensities for the A 1 g modes are determined. Due to a strongly decreased admixture of apical oxygen in the eigenvector of the O2-O3 mode with respect to previously published results the discrepancy between theory and experiment in the resonance profile of this mode is lifted.
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