The Electronic and Energetic Study of Magnetic, Random Substitutionally Disordered Iron-Nickel Alloys.

In this thesis, we attempt explanation of the anomalous properties of the magnetic, substitutionally disordered alloys FeNi via their electronic structure and total energy. This is undertaken from a self-consistent, parameter-free approach using multiple-scattering theory within the coherent-potential approximation. Also, we develop for alloys (paramagnetic and/or ferromagnetic) a density functional theory within the local approximation. This allows, in a totally internally consistent manner, the determination of the total energy functional and alloy potential with which we may obtain the ground -state properties of alloys in general, i.e., charge density, magnetization density, heats of mixing, equilibrium volumes, etc. Utilizing this approach both quantitative and qualitative agreement is reached for the FeNi systems. This method is readily generalizable to finite temperatures and three, four, etc., component alloy systems, within the approximations utilized in its formulation.