Atomic, electronic and magnetic properties of Fe80P11C9 amorphous alloy: A first-principles study

First principles molecular dynamics was used to investigate the atomic, electronic and magnetic properties of Fe80P11C9 amorphous alloy. Spin effect was found to influence the local structure at room temperature by increasing the Fe-Fe bond length as well as lowering the intensity. The magnetization mostly comes from Fe 3d states, accompanying with a small contribution from P 3p as well as C 2p states. Fe, P, and C exhibited an average magnetic moment of 2.055 mu(B), -0.070 mu(B) and -0.124 mu(B) respectively. The magnetic moment of Fe atom is greatly affected by its corresponding Voronoi polyhedra, less metalloid element of P, C and more Fe in the cluster lead to a larger magnetization of the centered Fe atom. Therefore, it was proposed to improve the magnetization by adjusting the components of dominant clusters. The bond strength of Fe-P and Fe-C are closely related with the bond length and Fe-C bond is more covalent than Fe-P bond. (C) 2012 Elsevier B.V. All rights reserved.