Electronic structure, magnetic properties, and Mössbauer isomer shifts of Fe and TiFealloys

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Abstract
The self-consistent discrete variational method and the local Xα exchange approximation have been employed to obtain the electronic structure of 15-atom clusters representing Fe metal and TiFe alloys. The dependence of the magnetic moment and isomer shift of iron metal on pressure was investigated. Local moments of Ti dilute impurities in Fe were calculated. The ordered (CsCl-structure) intermetallic compound FeTi, which represents a concentrated-impurity limit of the TiFe alloys, was also studied, and an isomer-shift (IS) value obtained. The results show that the cluster approach yields magnetic moments and IS consistent with experimental magnetization, neutron scattering, and Mössbauer data.

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