Computational Study of Magnetic and Vibrational Properties of Fe $_{4}$ Al $_{11 - x}$ and Fe

We report first-principles calculations for Fe₄Al_11-x where 0 ≤ x ≤ 3 and for Fe₄Al_11-yZn_y for 0 ≤ y ≤ 1. We investigate the correlation of the magnetic and vibrational behavior with the density of states at the Fermi level. For Fe₄Al_11-x the magnitude of the magnetic moment correlates with the number of Fe in the chains. However we also find an intrinsic contribution to the magnetism associated with particular neighbor configurations, for Fe sites adjacent to the partially-occupied Al chains. The Fe content affects the density of states at the Fermi level by changing the magnitude of the spin majority, and as a result there are changing the magnetic properties. For Fe₄Al_11-yZn_y a reduction in the magnetization was observed with Zn substitution of Fe in the chains. There is a partial magnetic moment reduction for partial Zn substitution, but the magnetic moment is quenched when Zn fully substitutes for Fe in chain sites.