$Ab~initio$ studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys

We present results of extensive theoretical studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented plane-wave scheme. It is shown that the Si-rich alloys are more resistive to structural disorder and as a consequence Si stabilizes the $L 2_{1}$ structure. Si alloying changes position of the Fermi level, pushing it into the gap of the minority spin-band. It is also shown that the hyperfine field on Co nuclei increases with the Si concentration, and this increase originates mostly from the changes in the electronic density of the valence electrons.

$A b i n i t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys

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$A b i n i t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys

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Ab initioAb initio studies of Co22​FeAl1−x1−x​Sixx​ Heusler alloys

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Ab initioAb initio studies of Co22​FeAl1−x1−x​Sixx​ Heusler alloys

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$A b i n i t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys

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$A b i n i t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys

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