Quantum Monte Carlo calculations for integer-doped Fullerides
Abstract
The doped Fullerides can be well described by a Hubbard model, which comprises the partly filled, threefold-degenerate t_1u orbital and the on-site Coulomb interaction U. The orbital degeneracy is known to shift the critical ratio U_c/W for the Mott-Hubbard transition towards larger values. This puts the half-filled alkali-doped Fullerides A_3 C_60 on the metallic side of the transition. Prompted by the recent synthesis of isostructural families of integer-doped Fullerides with different fillings, we investigate how the orbital degeneracy affects the Mott transition at integer fillings different from 3. The calculations are done by fixed-node diffusion Monte Carlo, using a trial function, which permits us to systematically vary the magnetic character of the system.
Cite
@article{arxiv.cond-mat/9804059,
title = {Quantum Monte Carlo calculations for integer-doped Fullerides},
author = {Erik Koch and Olle Gunnarsson and Richard M. Martin},
journal= {arXiv preprint arXiv:cond-mat/9804059},
year = {2007}
}
Comments
4 pages LaTeX, 2 eps figures included; additional information available at http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene/