Abstract
The La-Fe-Si compounds have attracted lots of research interests due to the unique magnetocaloric properties. The relationship between the average structure and magnetostrictive properties in such compound has been well established, but the studies on the local structure are still rare. In this paper, the average structure, the local structure and electronic structure of the LaFe11.4Si1.6 compound were investigated by using X-ray diffraction (XRD), pair distribution function (PDF) analysis, and first principle calculations separately. The results demonstrate that the evolution of the local structure is different from that of the average structure. The thermal vibration of the La atoms and the central Fe atoms changes at 260 K, which is much higher than the Curie temperature. The bond length of the Fe–Fe bond and La–Fe bond changes during ferromagnetic transition. The effect of Si substitution on the magnetization has also been discussed. These findings highlight the important role of local structure in determining the magnetocaloric properties of the La-Fe-Si compounds.
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