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Raman spectra of BN nanotubes: Ab initio and bond-polarizability model calculations

Ludger Wirtz, Michele Lazzeri, Francesco Mauri, and Angel Rubio
Phys. Rev. B 71, 241402(R) – Published 6 June 2005

Abstract

We present ab initio calculations of the nonresonant Raman spectra of zigzag and armchair BN nanotubes. In comparison, we implement a generalized bond-polarizability model where the parameters are extracted from first-principles calculations of the polarizability tensor of a BN sheet. For light polarization along the tube axis, the agreement between model and ab initio spectra is almost perfect. For perpendicular polarization, depolarization effects have to be included in the model in order to reproduce the ab initio Raman intensities.

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  • Received 2 February 2005

DOI:https://doi.org/10.1103/PhysRevB.71.241402

©2005 American Physical Society

Authors & Affiliations

Ludger Wirtz1,*, Michele Lazzeri2, Francesco Mauri2, and Angel Rubio1

  • 1Department of Material Physics, University of the Basque Country, Centro Mixto CSIC-UPV, and Donostia International Physics Center (DIPC), Po. Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain
  • 2Institut de Minéralogie et de Physique des Milieux Condensés, 4 Place Jussieu, 75252 Paris cedex 05, France

  • *Permanent address: IEMN (CNRS-UMR 8520), Boîte Postale 60069, 59652 Villeneuve d’Ascq Cedex, France.

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Issue

Vol. 71, Iss. 24 — 15 June 2005

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