First-principle predictions of magnetic properties for a complex and strongly related to quasicrystalline phase: μ-Al4Mn

Abstract First-principle spin-polarized electronic structure calculations have been performed in the structure of μ-Al4Mn, a crystalline phase of 568 atoms per cell, considered to be closely related to the icosahedral quasicrystalline i-AlMn. It is found that the ferromagnetic state in this structure is more stable than corresponding paramagnetic one, being only about 156 meV/cell lower in energy. The average magnetic moment is predicted of 0.432 μB per Mn atom and we show that its formation is governed by a local Stoner criterion. A creation of Hume–Rothery pseudogap nearby the Fermi level due to strong Al-sp–Mn-d hybridization in crystalline intermetallic compound is the origin of partially suppressed magnetic moment on all inequivalent Mn sites.