Raman scattering inYBa2Cu3O7:A comprehensive theoretical study in comparison with experiments

C. Ambrosch-Draxl, H. Auer, R. Kouba, E. Ya. Sherman, P. Knoll, M. Mayer
2002 Physical Review B (Condensed Matter)  
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