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Quantum Monte Carlo calculations for integer-doped Fullerides | | Erik Koch
; Olle Gunnarsson
; Richard M. Martin
; | | Date: |
6 Apr 1998 | | Journal: | Proceedings of the IWEPNM97: Molecular Nanostructures, Eds. H. Kuzmany, J. Fink, M. Mehring, S. Roth, World Scientific, 1998, pp 235-238 | | Subject: | Strongly Correlated Electrons | cond-mat.str-el | | 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. | | Source: | arXiv, cond-mat/9804059 | | Services: | Forum | Review | PDF | Favorites | |
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