Magnetic properties of Fe1-xNix alloy from CPA plus DMFT perspectives

摘要

We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the Fe1-x Ni-x alloy from first principles. Calculated uniform magnetic susceptibilities have a Curie-Weiss-likebehavior, and extracted effective temperatures are in agreement with the experimental results. The individual squared magnetic moments obtained as a function of nickel concentration follow the same trends as experimental data. An analysis of the ionic and spin weights shows a possibility of high-spin to intermediate-and low-spin state transitions at high temperatures.