A DFT study in bulk magnetic moment of FexCo1–x (0 ≤ x ≤ 1)

In this study, we present results of the electronic density of states (DOS) and bulk magnetic moment of iron (Fe), cobalt (Co) and their alloys (FexCo1–x; x = 1.0, 0.95, …, 0.0). Density functional theory with the generalized gradient approximation was applied to obtain geometric and electronic properties. The methodology uses virtual crystal approximation, in conjunction with CASTEP module and the functionals PBE and PBESol of the molecular simulation program Material Studio. We optimized the geometry of the bulk (obtaining their lattice parameters), which the structure was used to determine the bulk magnetic moments. To determine the magnetic moment, we calculated the difference of the electronic DOS of the electrons with spin up and spin down. The geometric optimization and magnetic moment obtained in the present study are very similar to the experimental results, with a maximum error of 8%, which makes the present article interesting.