Influence of atomic substitution on the structural stability and half-metallicity of Fe2-xCrxCoSi (x=0 to 1) alloys

被引:1
作者
Biswas, Subrata [1 ]
Alagarsamy, Perumal [1 ]
Srinivasan, Ananthakrishnan [1 ]
机构
[1] Indian Inst Technol Guwahati, Dept Phys, Gauhati 781039, India
关键词
Heusler alloy; DFT; Slater-Pauling rules; Half-metal; Spintronics; MAGNETIC-PROPERTIES; HEUSLER ALLOYS; ELECTRONIC-STRUCTURE; CO; MN; FE; CR;
D O I
10.1016/j.jmmm.2024.172648
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Bulk Fe2-xCrxCoSi (x = 0, 0.25, 0.5, 0.75, and 1) Heusler alloys have been prepared by arc melting method. Alloys with 0 <= x <= 0.75 show a highly ordered phase pure XA structure. However, 17 % of an impurity (A15 phase) was detected in the alloy with x = 1. The saturation magnetization (M-s) and Curie temperature (T-C) decreased linearly with an increase in Cr content for alloys with x <= 0.75. M-s measured at 5 K followed the Slater-Pauling rule for half-metals. Ab initio calculations with the GGA + U approach revealed that spin polarization (P) increased with an increase in Cr and eventually reached 100 % for the alloys with x = 0.5. Though Fe-Co disorder affects P, it is still high (>98 %) for alloys with x >= 0.5. Despite the smaller bandgap (0.61 eV) of Fe1.5Cr0.5CoSi than FeCrCoSi (0.91 eV), it has higher M-s, elevated T-C, and 100 % P. These factors, coupled with the challenges associated with obtaining phase pure FeCrCoSi alloy, make Fe1.5Cr0.5CoSi a preferred candidate for spintronic device applications.
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页数:10
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