Electronic structure in the Al-Mn alloy crystalline analog of quasicrystals

Abstract

Electronic structure in crystalline α-(${\mathrm{Al}}_{114}$ ${\mathrm{Mn}}_{24}$) is calculated by the linear muffin-tin orbital–atomic-sphere approximation method with the local-density-functional theory. The density of states consists of a set of spiky peaks. The electronic structure is discussed for quasicrystalline Al-Mn alloy from the viewpoint of the stability and the role of the vacant center of the Mackay icosahedron. The stability is actually owing to the pseudogap of the Mn 3d band and the deep s,p-bonding bands of the Al glue atoms.