Magnetic properties and calculated electronic structure of iron-palladium alloys

The electronic structure of iron-palladium alloys are studied using the self-consistent linear muffin-tin orbital (LMTO) method. In particular, three compounds are analyzed, namely, ${\mathrm{Pd}}_3$Fe, PdFe, and ${\mathrm{PdFe}}_3$ and their stability investigated with respect to the iron concentration. Results are obtained from ferromagnetic calculations for each alloy. Our discussion on internal excess energy shows the ${\mathrm{PdFe}}_3$ ordered structure to be at best metastable with respect to its disordered alloy, while ${\mathrm{Pd}}_3$Fe and PdFe are stable compounds. Results for ${\mathrm{PdFe}}_3$ show a collapse of its magnetic moment as a function of the lattice parameter.