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 / E., Chang; G., Bussi; Ruini, Alice; Molinari, Elisa. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 72(2005), pp. 195423-1-195423-8.
Data di pubblicazione: | 2005 |
Titolo: | First-principles approach for the calculation of optical properties of one-dimensional systems with helical symmetry: The case of carbon nanotubes |
Autore/i: | E., Chang; G., Bussi; Ruini, Alice; Molinari, Elisa |
Autore/i UNIMORE: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.72.195423 |
Rivista: | |
Volume: | 72 |
Pagina iniziale: | 195423-1 |
Pagina finale: | 195423-8 |
Codice identificativo ISI: | WOS:000233603700137 |
Codice identificativo Scopus: | 2-s2.0-29744450736 |
Citazione: | First-principles approach for the calculation of optical properties of one-dimensional systems with helical symmetry: The case of carbon nanotubes / E., Chang; G., Bussi; Ruini, Alice; Molinari, Elisa. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 72(2005), pp. 195423-1-195423-8. |
Tipologia | Articolo su rivista |
File in questo prodotto:
File | Descrizione | Tipologia | |
---|---|---|---|
PhysRevB.72.195423.pdf | Post-print dell'autore (bozza post referaggio) | Administrator Richiedi una copia |

I documenti presenti in Iris Unimore sono rilasciati con licenza Creative Commons Attribuzione - Non commerciale - Non opere derivate 3.0 Italia, salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris