Raman scattering in YBa2Cu3O7: A comprehensive theoretical study in comparison with experiments

C. Ambrosch-Draxl, H. Auer, R. Kouba, E. Ya. Sherman, P. Knoll, and M. Mayer
Phys. Rev. B 65, 064501 – Published 3 January 2002
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Abstract

All Raman-active phonon modes of YBa2Cu3O7 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.

  • Received 10 July 2001

DOI:https://doi.org/10.1103/PhysRevB.65.064501

©2002 American Physical Society

Authors & Affiliations

C. Ambrosch-Draxl, H. Auer, R. Kouba, and E. Ya. Sherman

  • Institute of Theoretical Physics, Karl-Franzens-University of Graz, A-8010 Graz, Austria

P. Knoll and M. Mayer

  • Institute for Experimental Physics, Karl-Franzens-University of Graz, A-8010 Graz, Austria

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Vol. 65, Iss. 6 — 1 February 2002

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