Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure

  title={Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure},
  author={L'aszl'o Udvardi and Gy{\"o}rgy Szab{\'o}},
  journal={arXiv: Condensed Matter},
A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites is completely screened by the first-neighbor C_60 molecules. This approximation allows us to derive an effective ion-ion interaction. The van der Waals interaction between the ion and C_60 molecule is characterized by introducing an additional energy at the… 
A lattice-gas model for alkali-metal fullerides: body-centred-cubic structure
A Coulomb lattice-gas model with a host-lattice screening mechanism is adapted to describe the ordering phenomena in alkali-metal fullerides of body-centred-cubic structure. It is assumed that the
Signatures of new d-wave vortex physics in overdoped Tl2Ba2CuO6+x revealed by TF-µ+SR
These first transverse field (TF)-µ+SR experiments on heavily-overdoped single crystals reveal a superfluid density exhibiting a clear inflection point near 0.5Tc , with a striking doping-independent scaling, which reflects hitherto unrecognized physics intrinsic to d-wave vortices, evidently generic to the cuprates, and may offer fundamentally new insights into their still-mysterious superconductivity.
Evolutionary potential games on lattices
Game theory provides a general mathematical background to study the effect of pair interactions and evolutionary rules on the macroscopic behavior of multi-player games where players with a finite


Structures and phases of superconducting alkali-metal doped C60.
A simple model for the energetics of solid doped A x C 60 is sufficient to understand the evolution of structures for 0≤x≤6 and at x=3 the A15 structure is energetically competitive, despite its larger atomic volume, and is favored for higher values of x since it has more sites available for dopants.
Conduction-band structure of alkali-metal-doped C60.
Analytical, parameter-free expressions for the t 1u wave functions are derived and used to obtain analytical conduction-band Hamiltonians for all three structures.
Order and disorder in fullerene and fulleride solids
Abstract A review is given of crystal structures and order/disorder phenomena in the fullerene solids C 60 , C 60 O and C 70 and in the alkali metal intercalation compounds of C 60 . Recent results
Electronic structures of poly-cations and -anions of C60. Possible mechanisms of organic ferromagnetism
Abstract The ORHF and CAS CI calculations by MNDO and PM3 parametrizations are carried out for poly-cation and -anion states of C 60 in order to elucidate bond alternations and changes of ground spin
Quasi-one-dimensional electronic structure in orthorhombic RbC60.
X-ray diffraction studies show that the stable phase of the alkali fullerene RbC[sub 60] is orthorhombic ([ital o]-RbC(sub 60) below 350 K, and magnetic properties suggest that [ital o] is a quasi-1D metal with a transition to a spin density wave ground state at 50 K.
Electronic structure of neutral and charged C60 clusters.
First-principles calculations for neutral and multiply charged C 60 clusters within the local-spin-density approximation are presented with a Gaussian basis and pseudopotentials and are in good agreement with experimental values.
Ionic metal KxC60: Cohesion and energy bands.
  • Saito, Oshiyama
  • Materials Science, Medicine
    Physical review. B, Condensed matter
  • 1991
Calculations show that solid C{sub 60} weakly bonded via van der Waals forces is transformed upon potassium doping into a strongly condensed {ital ionic} {ital metal} in which both Madelung and kinetic energies contribute to its large cohesive energy and bulk modulus.
Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules.
  • Pederson, Quong
  • Physics, Medicine
    Physical review. B, Condensed matter
  • 1992
First- and second-electron affinities are presented, which include all effects due to spin polarization and charge-induced geometrical relaxation, and the generalized gradient approximation is reported.
X-Ray Diffaction Evidence for Nonstoichiometric Rubidium-C60 Intercalation Compounds
Powder x-ray diffraction at 300 K on equilibrated samples of several nominal compositions χ in RbχC60 is reported and direct evidence for a dilute fcc doped phase, 0 x c ≤ 1, and for a substoichiometric bcc phase, χ ∼ 5, is presented.
Cohesive Energy Studies of Intercalated Graphite Compounds: The Madelung Energies of C6Li and C8K
Abstract The Madelung energies EM of the lamellar intercalated compounds C6Li and C8K are -4.571 eV/atom of Li and -2.478 eV/atom of K respectively, assuming full charge transfer. EM becomes more