Abstract
We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the alloy from first principles. Calculated uniform magnetic susceptibilities have a Curie-Weiss-like behavior, 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.
- Received 30 October 2015
- Revised 14 April 2016
DOI:https://doi.org/10.1103/PhysRevB.93.205135
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