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First-principle electronic structure calculations have been performed in crystalline complex phases  μ -Al 4.12 Mn and  λ -Al 4.6 Mn using the TB-LMTO method. The atomic structures contain about 560 atoms in a large hexagonal unit cell. One of the main characteristic of their density of states is the presence of fine peaks the so-called “spiky structure”. From multiple-scattering calculations in real space, we show that these fine peaks are not artifacts in ab-initio calculations, since they result from a specific localization of electrons by atomic clusters of different length scales.

Spiky density of states in large complex Al–Mn phases