284 research outputs found
Dielectric screening in doped Fullerides
For conventional superconductors the electron-electron interaction is
strongly reduced by retardation effects, making the formation of Cooper pairs
possible. In the alkali-doped Fullerides, however, there are no strong
retardation effects. But dielectric screening can reduce the electron-electron
interaction sufficiently, if we assume that the random-phase approximation
(RPA) is valid. It is not clear, however, if this assumption holds, since the
alkali-doped Fullerides are strongly correlated systems close to a Mott
transition. To test the validity of the RPA for these systems we have
calculated the screening of a test charge using quantum Monte Carlo.Comment: 4 pages, 1 eps figure included; to be published in the proceedings of
the International Winterschool on Electronic Properties of Novel Materials,
Kirchberg/Tirol, 1998; additional information is available at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene
Metal-Insulator transitions in generalized Hubbard models
We study the Mott transition in Hubbard models with a degenerate band on
different 3-dimensional lattices. While for a non-degenerate band only the
half-filled system may exhibit a Mott transition, with degeneracy there can be
a transition for any integer filling. We analyze the filling dependence of the
Mott transition and find that (the Hubbard interaction at which the
transition takes place) decreases away from half-filling. In addition we can
change the lattice structure of the model. This allows us to study the
influence of frustration on the Mott transition. We find that frustration
increases , compared to bipartite systems. The results were obtained from
fixed-node diffusion Monte Carlo calculations using trial functions which allow
us to systematically vary the magnetic character of the system. To gain a
qualitative understanding of the results, we have developed simple hopping
arguments that help to rationalize the doping dependence and the influence of
frustration on the Mott transition. Choosing the model parameters to describe
the doped Fullerides, we can make contact with experiment and understand why
some of the Fullerides are metals, while others, which according to density
functional theory should also be metallic, actually are insulators.Comment: 4 pages LaTeX with 4 eps figures; submitted to Computer Physics
Communications, Proceedings of the CPP'99/Centennial Meeting, Atlanta, GA;
additional material available at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene
Filling dependence of the Mott transition in the degenerate Hubbard model
Describing the doped Fullerenes using a generalized Hubbard model, we study
the Mott transition for different integer fillings of the t_1u band. We use the
opening of the energy-gap E_g as a criterion for the transition. E_g is
calculated as a function of the on-site Coulomb interaction U using fixed-node
diffusion Monte Carlo. We find that for systems with doping away from
half-filling the Mott transitions occurs at smaller U than for the half-filled
system. We give a simple model for the doping dependence of the Mott
transition.Comment: 7 pages RevTeX with 10 eps figures, additional material available at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene
Mott Transition in Degenerate Hubbard Models: Application to Doped Fullerenes
The Mott-Hubbard transition is studied for a Hubbard model with orbital
degeneracy N, using a diffusion Monte-Carlo method. Based on general arguments,
we conjecture that the Mott-Hubbard transition takes place for U/W \propto
\sqrt{N}, where U is the Coulomb interaction and W is the band width. This is
supported by exact diagonalization and Monte-Carlo calculations. Realistic
parameters for the doped fullerenes lead to the conclusion that stoichiometric
A_3 C_60 (A=K, Rb) are near the Mott-Hubbard transition, in a correlated
metallic state.Comment: 4 pages, revtex, 1 eps figure included, to be published in Phys.Rev.B
Rapid Com
Pauli susceptibility of A3C60 (A=K, Rb)
The Pauli paramagnetic susceptibility of A3C60 (A= K, Rb) compounds is
calculated. A lattice quantum Monte Carlo method is applied to a multi-band
Hubbard model, including the on-site Coulomb interaction U. It is found that
the many-body enhancement of the susceptibility is of the order of a factor of
three. This reconciles estimates of the density of states from the
susceptibility with other estimates. The enhancement is an example of a
substantial many-body effect in the doped fullerenes.Comment: 4 pages, revtex, 2 figures, submitted to Phys. Rev. B more
information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene
Metal-insulator transitions: Influence of lattice structure, Jahn-Teller effect, and Hund's rule coupling
We study the influence of the lattice structure, the Jahn-Teller effect and
the Hund's rule coupling on a metal-insulator transition in AnC60 (A= K, Rb).
The difference in lattice structure favors A3C60 (fcc) being a metal and A4C60
(bct) being an insulator, and the coupling to Hg Jahn-Teller phonons favors
A4C60 being nonmagnetic. The coupling to Hg (Ag) phonons decreases (increases)
the value Uc of the Coulomb integral at which the metal-insulator transition
occurs. There is an important partial cancellation between the Jahn-Teller
effect and the Hund's rule coupling.Comment: 4 pages, RevTeX, 3 eps figure, additional material available at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene
Mott-Hubbard insulators for systems with orbital degeneracy
We study how the electron hopping reduces the Mott-Hubbard band gap in the
limit of a large Coulomb interaction U and as a function of the orbital
degeneracy N. The results support the conclusion that the hopping contribution
grows as roughly \sqrt{N}W, where W is the one-particle band width, but in
certain models a crossover to a \sim NW behavior is found for a sufficiently
large N.Comment: 7 pages, revtex, 6 figures more information at
http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene
Screening, Coulomb pseudopotential, and superconductivity in alkali-doped Fullerenes
We study the static screening in a Hubbard-like model using quantum Monte
Carlo. We find that the random phase approximation is surprisingly accurate
almost up to the Mott transition. We argue that in alkali-doped Fullerenes the
Coulomb pseudopotential is not very much reduced by retardation
effects. Therefore efficient screening is important in reducing
sufficiently to allow for an electron-phonon driven superconductivity. In this
way the Fullerides differ from the conventional picture, where retardation
effects play a major role in reducing the electron-electron repulsion.Comment: 4 pages RevTeX with 2 eps figures, additional material available at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene
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