Electronic structure of Al_6Mg_4Cu quasicrystal on the base realistic QCIC atomic structure model

摘要

The electronic structure of Al_6Mg_4Cu quasicrystal has been calculated by means of self-consistent recursion method in TB-LMTO-ASA basis set in real space. The realistic model of atomic structure of the quasicrystal offered in [2] has been used in the calculation. The obtained total density of states (TDOS) has the typical form for quasicrystal with Fermi level in pseudo-gap. The local states in the form of sharp and high peaks has been observed at 1.5 Ry and 2 Ry below the occupied part of TDOS. The total width of occupied part of TDOS was equals 0.75 Ry without local states.