Spiky density of states in large complex Al-Mn phases

TL;DR

This paper uses first-principles calculations to reveal that the spiky density of states in large complex Al-Mn phases results from electron localization within atomic clusters, providing insight into their electronic structure.

Contribution

It demonstrates that the spiky features in the density of states are genuine and caused by electron localization, advancing understanding of complex crystalline phases.

Findings

Spiky density of states is confirmed as a real feature.

Electron localization occurs within atomic clusters.

The structure relates to quasicrystalline phases.

Abstract

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.