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Local environment and magnetism in icosahedral quasicrystals

Based on density functional theory and all-electron projector-augmented wave (PAW) potentials, we studied the onset of local magnetic moments in the model icosahedral quasicrystal, Al46– x Pd14Mn5B x , where x is the number of boron (B) atoms with 0 ≤ x ≤ 3. We previously studied the dependence of local magnetic moment in Mn atoms on their atomic concentration [J. Magn. Magn. Mater. 300 567 (2006)]. In the current study, however, we have kept the number of Mn atoms constant. We have shown that the magnitude of local magnetic moment in a Mn atom depends significantly on the presence of Pd atoms inside the first coordination sphere. In qualitative agreement with experimental conclusion of Peng et al. [J. Magn. Magn. Mater. 184 319 (1998)], we also found that the average local magnetic moment in Mn depends on B concentration. The influence of B atoms is more pronounced if they are located inside the second coordination sphere.