@article{ ISI:000272904100047,
author = {Rusznyák, {\'A} and Koltai, J and Zólyomi, V and Kürti, J},
title = {Using line group theory for the symmetry assignment of the phonons of
   single walled carbon nanotubes},
journal = {Physica Status Solidi B-Basic Solid State Physics},
year = {2009},
volume = {246},
number = {11-12, Sp. Iss. SI},
pages = {2614-2617},
month = {DEC},
abstract = {Calculating the phonon dispersions of an arbitrary single walled carbon
   nanotube became cheap in the numerical sense by exploiting the screw
   axis symmetry. The eigenvectors of the dynamical matrix are the
   irreducible basis vectors of the representation of the symmetry group
   of the nanotubes: L(2n)(n)/mcm for achiral and Lq(p)22 for chiral
   tubes. We developed a numerical code which can solve the eigenvalue
   problem of the dynamical matrix produced by a density functional theory
   code (VASP), in the helical Brillouin zone. The code represents the
   symmetry elements of the line group in the helical unit cell. After
   decomposing the matrix representation we obtain one to one
   correspondence between the vibrational modes and the irreducible
   representations of the fine group. Thus we obtain first principles
   level phonon dispersions accompanied by a full line group based
   symmetry assignment for all the phonon branches. (C) 2009 WILEY-VCH
   Verlag GmbH \& Co. KGaA, Weinheim},
keywords = {DFT ; Phonon ; Chiral ; SWCNT},
doi = {10.1002/pssb.200982326},
issn = {0370-1972},
unique-ID = {ISI:000272904100047}
}