Spin-polarized bands via the recursion method:FeNi3as a test case

We develop a simple scheme based on the recursion method, the linear combination of muffin-tin-orbitals (LMTO) tight-binding Hamiltonian, and a self-consistent Stoner criterion, which allows us to evaluate magnetic moments in transition-metal alloys. The scheme does not involve any adjustable parameters and can be directly applied to evaluate the distribution of magnetic moments in amorphous materials. To illustrate the procedure we calculate the moments of Fe and Ni in close-packed, crystalline ${\mathrm{FeNi}}_3$. Our results compare well with those obtained using a standard spin-polarized, self-consistent, LMTO band-structure calculation. This seems to indicate that the Stoner criterion, when applied locally and used self-consistently, can account for the main features of band magnetism in transition-metal alloys.