Abstract
In this paper, structural, electronic and magnetic properties of the aluminum-rich inter-metallic alloy Al13Fe4 are investigated using full potential linearized augmented plane waves (FPLAPW) approach in the frame work of density functional theory (DFT). The calculated structural parameters are consistent with the experimentally reported data. In this alloy, Fe atoms possess different coordination numbers with Al atoms, i.e., Fe(1) and Fe(2) have the same coordination number 5, whereas Fe(3), Fe(4) and Fe(5) have 4, 7 and 9 coordination numbers, respectively. The compound is found metallic and ferromagnetic in nature. Post-DFT (BoltzTraP code) calculations confirm the ferromagnetic and anisotropic behavior. The Fe(5) atom plays a central role in the electronic and magnetic properties of the alloy due to the large coordination with Al atom as compared to the rest Fe atoms.