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Quasiparticle band structure of carbon nanotubes
- Source :
- Physical Review B. 68
- Publication Year :
- 2003
- Publisher :
- American Physical Society (APS), 2003.
-
Abstract
- We study the electronic structure of carbon nanotubes theoretically by first-principles techniques. Geometry is optimized with the local-density approximation (LDA) in density functional theory, and many-body effects between electrons are taken into account within the $\mathrm{GW}$ approximation. We find that the (5,0) tube is metallic even at the $\mathrm{GW}$ level, being different from the tight-binding result. The (6,0) tube is also confirmed to be metallic. The $\mathrm{GW}$ correction to LDA is found to be small in metallic tubes. The (7,0) tube is semiconducting, in which the $\mathrm{GW}$ correction considerably increases the gap. On the other hand, the $\mathrm{GW}$ correction is small in graphene, suggesting that the density functional theory gives a reasonable description of large nanotubes.
- Subjects :
- GW approximation
Physics
Nanotube
Materials science
Condensed matter physics
Graphene
Ab initio
Selective chemistry of single-walled nanotubes
Carbon nanotube
Electronic structure
Electron
Condensed Matter::Mesoscopic Systems and Quantum Hall Effect
law.invention
Optical properties of carbon nanotubes
Condensed Matter::Materials Science
law
Quasiparticle
Condensed Matter::Strongly Correlated Electrons
Tube (fluid conveyance)
Density functional theory
Electronic band structure
Subjects
Details
- ISSN :
- 10953795 and 01631829
- Volume :
- 68
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi.dedup.....2f0d86baa0aef859914c718f0e77943f