Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
First-principle calculations have been performed to study Gd impurities doping effect on the physical properties of the Heusler half-metallic ferromagnet Co 2CrSi using the density functional theory in the local spin density approximation with an additional Hubbard correlation term for the rare-eart...
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| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
Indian Academy of Sciences
2018
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/20333/ https://doi.org/10.1007/s12034-017-1516-8 |
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| Summary: | First-principle calculations have been performed to study Gd impurities doping effect on the physical properties of the Heusler half-metallic ferromagnet Co 2CrSi using the density functional theory in the local spin density approximation with an additional Hubbard correlation term for the rare-earth 4f states. The results show that the gadolinium moment is aligned antiparallel to that of transition metal atoms for both Co 16Cr 7GdSi 8 and Co 15GdCr 8Si 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. |
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