Effects of molecular orientational disorder on the electronic structure of K3C60: With the inclusion of the tangentially directed C sigma-orbital

摘要

Effects of molecular orientational disorder on the electronic structure of K3C60 are studied using a tight-binding model in which both the 2s and 2p orbitals of C atoms are taken into account. Nearly free of the cut-off distance of the interculster interaction and the form of the distance dependence of the hopping parameters, the orientational disorder always smears out the structure in the conduction-band density of states (DOS), while the value of the DOS at the Fermi level (N(E-F)) changes slightly upon disordering. These results are in excellent agreement with the earlier ones based on the single molecular orbital approximation. [References: 12]