Electronic structures of K3C60, RbK2C60, Rb2KC60, Rb3C60, Rb2CsC60, and Cs3C60 crystals

Abstract
The electronic structures of K3 C60, RbK2 C60, Rb2 KC60, Rb3 C60, Rb2 CsC60, and Cs3 C60 in the fcc lattice are calculated by means of a first-principles orthogonalized linear combination of atomic orbitals method. The band structures and the density of states for these six isoelectronic crystals are all very similar. High numerical precision is achieved by employing a large number of k points in the 1/24 of the Brillouin zone. The minute difference in the density of states at the Fermi level EF, N(EF), is delineated and carefully analyzed. With the exception of the hypothetical Cs3 C60, there exists an approximate linear relationship between N(EF) and the lattice constant with a slope of 14 states/eV C60 per Å. Using the electron-phonon coupling parameters suggested by Schluter et al. and the usual McMillan formula, the superconducting temperatures for these crystals are estimated for a range of parameters. The set of parameters that yield Tc in best overall agreement with the experimental values for the first five crystals are identified. Our results are also compared with other current theoretical calculations.