Electronic and Magnetic Structure of Fe-based Bulk Amorphous Metals: An Ab-initio Approach

摘要

We applied the locally self-consistent multiple scattering (LSMS) method to the study Fe-based bulk amorphous metals. The LSMS method is an order- N approach to the electronic structure calculation for solid state materials based on density functional theory and local density approximation. Using LSMS method, we performed electronic structure calculations for the supercell samples generated by ab-initio molecular dynamics simulation. The equilibrium atomic volume and the bulk modulus are calculated based on the energy versus volume curve. The magnetic moment distribution in the samples is determined for both collinear and noncollinear cases. A comparison with the experimental results is also made.