Estimates of Effective Hubbard Model Parameters for C20 isomers

Details Estimates of Effective Hubbard Model Parameters for C20 isomers Estimates of Effective Hubbard Model Parameters for C20 isomers

2008-04-23

arxiv.org/abs/0804.3785v2

Phys. Rev. B 78, 085435 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 5 figures

Scientific paper

10.1103/PhysRevB.78.085435

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.

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