Extension of LSMS techniques and their applications to magnetic multilayered systems

In this thesis we pursued two goals, first, to improve the performance of the locally self-consistent multiple scattering, LSMS, method and second, to apply the method to a system of scientific interest. The first goal was accomplished by placing an effective medium beyond the range of atoms usually used to calculate the charge density in the LSMS and by optimizing the speed of the matrix inversion. The second goal was reached by performing first-principles local spin density calculations for models of interdiffused Cu/Py multilayers. Multiple, metastable, noncollinear magnetic structures that showed a reduced contribution to the sat-uration magnetization consistent with roughly one "magnetic dead" layer at the interface were found. The net magnetization obtained by averaging the calculated metastable magnetic configurations gave the total magnetization as a function of the permalloy layer thickness in good agreement with the experiment.