Geometric, electronic, and magnetic structure of Co${}_2$FeSi: Curie temperature and magnetic moment measurements and calculations

Abstract

In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This model is well supported by electronic structure calculations. The second model was found particularly for Co${}_2$ based Heusler compounds when comparing their magnetic properties. It turned out that these compounds exhibit seemingly a linear dependence of the Curie temperature as function of the magnetic moment. Stimulated by these models, Co${}_2$FeSi was revisited. The compound was investigated in detail concerning its geometrical and magnetic structure by means of X-ray diffraction, X-ray absorption and Mößbauer spectroscopies as well as high and low temperature magnetometry. The measurements revealed that it is, currently, the material with the highest magnetic moment ($6{\mu }_B$) and Curie-temperature (1100K) in the classes of Heusler compounds as well as half-metallic ferromagnets. The experimental findings are supported by detailed electronic structure calculations.

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