Raman spectra of BN-nanotubes: <i>Ab-initio</i> and bond-polarization model calculations

Physical Review B 71, 241402 - 4 (2005)

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

L. Wirtz, M. Lazzeri, F. Mauri, A. Rubio

We present ab-initio calculations of the non-resonant 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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http://dx.doi.org/10.1103/PhysRevB.71.241402