Spiky density of states in large complex Al-Mn phases

Details Spiky density of states in large complex Al-Mn phases Spiky density of states in large complex Al-Mn phases

2008-09-23

arxiv.org/abs/0809.3993v1

Zeitschrift fur Kristallographie - New Crystal Structures 224, 1-2 (2009) 123-126

Physics

Condensed Matter

Materials Science

Scientific paper

10.1524/zkri.2009.1092

First-principle electronic structure calculations have been performed in crystalline complex phases mu-Al4Mn and lambda-Al4Mn using the TB-LMTO method. These atomic structures, related to quasicrystalline 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.

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