Reference : Raman spectra of BN nanotubes: Ab initio and bond-polarizability model calculations
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/12487
Raman spectra of BN nanotubes: Ab initio and bond-polarizability model calculations
English
Wirtz, Ludger mailto [Institut d'électronique de microélectronique et de nanotechnologie = Institute for Electronics, Microelectronics, and Nanotechnology - IEMN > ISEN]
Lazzeri, M. [> >]
Mauri, F. [> >]
Rubio, A. [> >]
2005
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
71
24
Yes (verified by ORBilu)
International
1098-0121
1550-235X
Woodbury
NY
[en] 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.
http://hdl.handle.net/10993/12487
10.1103/PhysRevB.71.241402

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