Geometric, electronic, and magnetic structure ofCo2FeSi: Curie temperature and magnetic moment measurements and calculations

Abstract

In this work a simple concept was used for a systematic search for materials with high spin polarization. It is based on two semiempirical models. First, 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 ${\mathrm{Co}}_2$ 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, ${\mathrm{Co}}_2\mathrm{FeSi}$ 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 $\left(6{\mu }_B\right)$ and Curie temperature (1100 K) in the classes of Heusler compounds as well as half-metallic ferromagnets. The experimental findings are supported by detailed electronic structure calculations.