Modeling oxygen isotope shifts and line-broadening effects of the 502-cm1 Raman mode of YBa2Cu3O7x

Abstract
Raman scattering experiments have been carried out on sintered pellets of YBa2 Cu318 O7x and YBa2 Cu316 O7x, obtained both by gas exchange and by growth with substituted oxides. The frequencies of the modes at 340, 435, and 500 cm1, which involve motion of the oxygen atoms and which shift significantly upon oxygen-isotope substitution, have been measured for several sets of samples. The 500-cm1 line of the O18 samples is observed to be isotope shifted to a lesser degree than the 340- and 435-cm1 phonons, and is significantly broadened. To model the observed behavior of the 500-cm1 mode, a linear chain of O and Cu atoms is used to compute first-order k≃0 Raman cross sections from 400 to 600 cm1. Disorder is introduced by randomly substituting O18 atoms for O16 atoms at positions in the chain corresponding to O(4) in the YBa2 Cu3 O7 lattice. Comparison of computed and experimental spectra suggest that the maximum linewidth in the 500-cm1 peak occurs for a relative O18 concentration [18O(4)]/[16O(4)] between 24% and 36%. In addition, the 502-cm1 peak position is found to depend nonlinearly on the relative O18 concentration. The implications of these results are discussed in terms of the currently accepted models for oxygen-isotope exchange in YBa2 Cu3 O7