Indirect Mn-Mn pair interaction induces pseudogap in density of states of Al(Si)-Mn approximants
G. Trambly de Laissardi\`ere, D. Nguyen-Manh, D. Mayou
TL;DR
This paper investigates how indirect Mn-Mn interactions mediated by valence electrons induce pseudogaps in the density of states, contributing to the stability of quasicrystal-related Al(Mn) phases.
Contribution
It demonstrates that Mn-Mn interactions up to 2 nm induce pseudogaps and stabilize quasicrystal structures through valence-mediated hybridization effects.
Findings
Indirect Mn-Mn interactions create pseudogaps in density of states.
Mn-Mn interactions up to 2 nm are crucial for phase stability.
Pseudogaps are linked to minimization of band energy in Al(Mn) phases.
Abstract
The effect on the electronic structure of an indirect Mn-Mn interaction mediated by the valence states and the sp-d hybridisation is presented. In Al(rich)-Mn phases related to quasicrystals (Al12Mn, o-Al6Mn, alpha-Al9Mn2Si), this indirect interaction creates a Hume-Rothery pseudogap in the density of states together with a minimisation of the band energy. It is shown that Mn-Mn interaction up to distances around 1.0-2.0 nm plays an essential role in stabilizing related quasicrystal structures.
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