First principles study of magnetism in Al–Pd–Mn approximant

Abstract Electron and magnetic properties of 1/1 approximant of quasicrystalline AlPdMn are studied by means of density functional theory and all-electron PAW potentials. Magnetic moments of Mn atoms are analyzed in dependence on Mn concentration and its chemical environment. We have found that large local magnetic moment of Mn atoms appears at 8 at% of Mn. Substitution of Al atoms in AlPdMn by boron atoms is resulted in the enhancement of local magnetic moment of Mn atoms. The effect can be explained in terms of sp–d hybridization of atomic orbitals.