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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: Yahiaoui, I.E., Lazreg, Abbassia, Dridi, Z., Al-Douri, Yarub, Bouhafs, Bachir
Format: Article
Published: Indian Academy of Sciences 2018
Subjects:
Q Science (General)
QC Physics
Online Access:http://eprints.um.edu.my/20333/
https://doi.org/10.1007/s12034-017-1516-8
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spelling my.um.eprints.203332019-02-15T08:09:04Z http://eprints.um.edu.my/20333/ Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations Yahiaoui, I.E. Lazreg, Abbassia Dridi, Z. Al-Douri, Yarub Bouhafs, Bachir Q Science (General) QC Physics 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. Indian Academy of Sciences 2018 Article PeerReviewed Yahiaoui, I.E. and Lazreg, Abbassia and Dridi, Z. and Al-Douri, Yarub and Bouhafs, Bachir (2018) Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations. Bulletin of Materials Science, 41 (1). p. 2. ISSN 0250-4707 https://doi.org/10.1007/s12034-017-1516-8 doi:10.1007/s12034-017-1516-8
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic Q Science (General)
QC Physics
spellingShingle Q Science (General)
QC Physics
Yahiaoui, I.E.
Lazreg, Abbassia
Dridi, Z.
Al-Douri, Yarub
Bouhafs, Bachir
Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
description 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.
format Article
author Yahiaoui, I.E.
Lazreg, Abbassia
Dridi, Z.
Al-Douri, Yarub
Bouhafs, Bachir
author_facet Yahiaoui, I.E.
Lazreg, Abbassia
Dridi, Z.
Al-Douri, Yarub
Bouhafs, Bachir
author_sort Yahiaoui, I.E.
title Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
title_short Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
title_full Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
title_fullStr Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
title_full_unstemmed Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations
title_sort gd impurities effect on $$\hbox {co}_{2}\hbox {crsi}$$ co 2 crsi alloy: first-principle calculations
publisher Indian Academy of Sciences
publishDate 2018
url http://eprints.um.edu.my/20333/
https://doi.org/10.1007/s12034-017-1516-8
_version_ 1643691248345677824
score 13.211869

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