Raman scattering inA comprehensive theoretical study in comparison with experiments
- 3 January 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 65 (6) , 064501
- https://doi.org/10.1103/physrevb.65.064501
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.
Keywords
This publication has 23 references indexed in Scilit:
- Structure optimization ofand its influence on phonons and Fermi surfacePhysical Review B, 1999
- First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductorsZeitschrift für Physik B Condensed Matter, 1997
- Phase separation and softening of the in-phase mode in the superconductorsPhysical Review B, 1996
- Temperature dependences of the 340-, 440-, and 500- Raman modes of for 6.7≲ y≲7.0Physical Review B, 1993
- Electron-phonon coupling of apex oxygen in RBa2Cu3O7−δSolid State Communications, 1990
- Raman-active phonons of a twin-free crystal: A complete polarization analysisPhysical Review B, 1990
- Polarised Raman scattering from orthorhombic and tetragonal GdBa2Cu3O7−δ single crystals: New evidence of chains-to-planes charge redistributionPhysica C: Superconductivity and its Applications, 1990
- Frequencies, eigenvectors, and single-crystal selection rules of k=0 phonons in : Theory and experimentPhysical Review B, 1988
- Raman measurements of YBa2Cu3O7−δ single crystalsSolid State Communications, 1988
- Linear methods in band theoryPhysical Review B, 1975