DISTRIBUTION OF IRON MOMENTS IN A-FE GLASS BY 1ST-PRINCIPLES SPIN-POLARIZED CALCULATIONS

We have studied the electronic structure and the distribution of magnetic moments in amorphous Fe metallic glass by means of first-principles calculations. Large periodic models containing 100 and 200 atoms in a cubic cell are constructed using the Monte Carlo technique. The electronic structures are calculated within the real-space OLCAO scheme using the spin-polarized potentials obtained from the crystalline calculation. Results are presented for the spin-projected density of states (DOS), the partial DOS, and spin magnetic moments. It is shown that spin moments in a-Fe is mainly determined by the minority spin band because the Fermi level is located near the middle of this band. The site-specific distribution of Fe moments in an amorphous environment is analyzed as a function of local short-range order such as the number of nearest-neighbor atoms and the average nearest-neighbor distances. Extension of similar calculations to a-Fe1-x-B(x) metallic glasses is also discussed.