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Origin of Local Atomic Order and Disorder in Co2Fe1−xCrxSi Heusler Alloys: Theory and Experiment

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In this article, we investigated the effect of Cr substitution in place of Fe on the structural, magnetic and transport properties of $\mathrm{Co_2FeSi}$ alloy. A comprehensive structural analysis is done… Click to show full abstract

In this article, we investigated the effect of Cr substitution in place of Fe on the structural, magnetic and transport properties of $\mathrm{Co_2FeSi}$ alloy. A comprehensive structural analysis is done using X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy. Quaternary Heusler compounds $\mathrm{Co_2Fe_{1-x}Cr_xSi}$ with Cr content (x = 0.1, 0.3, 0.5) were found to crystallize in cubic structure. The synchrotron based EXAFS studies reveal that the anti-site disorder increases with the increase in Cr concentration. The saturation magnetization values in all the alloys are found to be less than those expected from the Slater-Pauling rule, which may be due to the some inherent disorder. A detailed resistivity analysis in the temperature range of 5-300 K is done, taking into account different scattering mechanisms. The residual resistivity ratio is found to decrease with increasing Cr concentration. A disorder induced resistivity minimum due to weak localization effect is seen for x = 0.5. The resistivity measurements also indicate that the half-metallic character survives upto 100 K for x = 0.1, whereas the alloys with x= 0.3 and 0.5 show signature of half- metallic nature even at higher temperatures. First principles calculation done with a more robust exchange correlation functional (namely HSE-06) confirms the half metallicity in the entire concentration range. Theoretically simulated band gap and magnetic moments compliment the experimental findings and are compared wherever possible. All these properties make $\mathrm{Co_2Fe_{1-x}Cr_xSi}$ a promising material for spintronics application.

Keywords: resistivity; heusler; disorder; atomic order; local atomic; origin local

Journal Title: Physical Review Applied
Year Published: 2018

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