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Articles written in Bulletin of Materials Science

• Gd impurities effect on Co$_2$CrSi alloy: first-principle calculations

First-principle calculations have been performed to study Gd impurities doping effect on the physical propertiesof the Heusler half-metallic ferromagnet Co$_2$CrSi using the density functional theory in the local spin density approximationwith an additional Hubbard correlation term for the rare-earth 4f states. The results show that the gadolinium moment isaligned antiparallel to that of transition metal atoms for both Co$_{16}$Cr$_7$GdSi$_8$ and Co$_{15}GdCr$_8$Si$_8\$. The analysis of the doped material band structures shows that the half-metallic properties are completely conserved if Gd substitutes Cr atoms, while the minority-spin gap is filled and half-metallicity is lost when Gd substitutes Co atoms.

• # Bulletin of Materials Science

Volume 43, 2020
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