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

被引:32
作者
Chang, E
Bussi, G
Ruini, A
Molinari, E
机构
[1] Univ Modena, CNR, INFM, Natl Ctr NanoStruct & Biosyst Surfaces S3, I-41100 Modena, Italy
[2] Univ Modena, Dipartimento Fis, I-41100 Modena, Italy
关键词
D O I
10.1103/PhysRevB.72.195423
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
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页数:8
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