Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Using line group theory for the symmetry assignment of the phonons of single walled carbon nanotubes
AU - Rusznyak, Adam
AU - Koltai, Janos
AU - Zolyomi, Viktor
AU - Kurti, Jeno
N1 - 23rd Winterschool on Electronic Properties of Novel Materials, Kirchberg, GERMANY, MAR 14, 2009
PY - 2009/12/1
Y1 - 2009/12/1
N2 - 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 Lqp22 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 line group. Thus we obtain first principles level phonon dispersions accompanied by a full line group based symmetry assignment for all the phonon branches.
AB - 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 Lqp22 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 line group. Thus we obtain first principles level phonon dispersions accompanied by a full line group based symmetry assignment for all the phonon branches.
U2 - 10.1002/pssb.200982326
DO - 10.1002/pssb.200982326
M3 - Journal article
VL - 246
SP - 2614
EP - 2617
JO - physica status solidi (b)
JF - physica status solidi (b)
SN - 0370-1972
IS - 11-12
ER -