Estimates of Effective Hubbard Model Parameters for C20 isomers
| dc.creator | Lin, Fei | |
| dc.creator | Sørensen, Erik S. | |
| dc.date | 2008-04-23 | |
| dc.date | 2008-08-28 | |
| dc.date.accessioned | 2026-07-07T09:58:36Z | |
| dc.date.available | 2026-07-07T09:58:36Z | |
| dc.description | We report on an effective Hubbard Hamiltonian approach for the study of electronic correlations in C$_{20}$ isomers, cage, bowl and ring, with quantum Monte Carlo and exact diagonalization methods. The tight-binding hopping parameter, $t$, in the effective Hamiltonian is determined by a fit to density functional theory calculations, and the on-site Coulomb interaction, $U/t$, is determined by calculating the isomers' affinity energies, which are compared to experimental values. For the C$_{20}$ fullerene cage we estimate $t_{\rm cage}\simeq 0.68-1.36$ eV and $(U/t)_{\rm cage} \simeq 7.1-12.2$. The resulting effective Hamiltonian is then used to study the shift of spectral peaks in the density of states of neutral and one-electron-doped C$_{20}$ isomers. Energy gaps are also extracted for possible future comparison with experiments. | |
| dc.description | 6 pages, 5 figures | |
| dc.identifier | https://arxiv.org/abs/0804.3785 | |
| dc.identifier | http://arxiv.org/abs/0804.3785 | |
| dc.identifier | Phys. Rev. B 78, 085435 (2008) | |
| dc.identifier | doi:10.1103/PhysRevB.78.085435 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/167773 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | Estimates of Effective Hubbard Model Parameters for C20 isomers | |
| dc.type | text |