Stauber, T. and Beltran, J. I. and Schliemann, J. (2016) Tight-binding approach to penta-graphene. SCIENTIFIC REPORTS, 6: 22672. ISSN 2045-2322,
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We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the pi-orbitals of the sp(2)-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp(3)-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Gamma-point.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INITIO MOLECULAR-DYNAMICS; CARBON; SCATTERING; GRAPHITE; MODEL; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group John Schliemann |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Mar 2019 13:39 |
| Last Modified: | 26 Mar 2019 13:39 |
| URI: | https://pred.uni-regensburg.de/id/eprint/3262 |
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