We present a recently developed ab initio method based on many-body perturbation theory to calculate the optical absorption spectrum of one-dimensional systems with helical symmetry. Our scheme involves a local, symmetrized basis set which allows for the calculation of large systems otherwise prohibitive in the standard plane-wave approach. It also affords an understanding of the symmetry character of the single-particle states and the excitonic wave functions, which has the advantage of determining in a precise way the selection rules related to the optical transitions of the system in question. We apply our method to single-wall carbon nanotubes of type 4,2 and present the calculated self-energy corrections, absorption spectra, and excitonic states; we find that GW corrections are substantial and excitonic effects strongly affect the optical properties.

First-principles approach for the calculation of optical properties of one-dimensional systems with helical symmetry: The case of carbon nanotubes / Chang, E.; Bussi, G.; Ruini, A.; Molinari, E.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 72:19(2005), pp. 195423.1-195423.8. [10.1103/PhysRevB.72.195423]

First-principles approach for the calculation of optical properties of one-dimensional systems with helical symmetry: The case of carbon nanotubes

Bussi, G.;
2005-01-01

Abstract

We present a recently developed ab initio method based on many-body perturbation theory to calculate the optical absorption spectrum of one-dimensional systems with helical symmetry. Our scheme involves a local, symmetrized basis set which allows for the calculation of large systems otherwise prohibitive in the standard plane-wave approach. It also affords an understanding of the symmetry character of the single-particle states and the excitonic wave functions, which has the advantage of determining in a precise way the selection rules related to the optical transitions of the system in question. We apply our method to single-wall carbon nanotubes of type 4,2 and present the calculated self-energy corrections, absorption spectra, and excitonic states; we find that GW corrections are substantial and excitonic effects strongly affect the optical properties.
2005
72
19
1
8
195423
Chang, E.; Bussi, G.; Ruini, A.; Molinari, E.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16615
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