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First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule

Journal Article


Abstract


  • Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic, and half-metallic properties of the equiatomic quaternary Heusler alloys NbVMnAl and NbFeCrAl. Calculated results reveal that NbVMnAl and NbFeCrAl alloys are newly designed half-metallic ferrimagnets with a total magnetic moment (M t ) of 2 μ B. We found that the Slater-Pauling rule, i.e., the relationship between the M t and the total number of valence electrons (Z t ) of these two alloys was different. For NbVMnAl alloy, it obeys the M t = |Z t − 18| rule. For NbFeCrAl, it satisfies the M t = |Z t − 24| rule. Also, we observed that the half-metallic band gap (HM-BG) of these two alloys was different. Namely, for one material (NbFeCrAl), it is located in the spin-up channel, and in the other (NbVMnAl), it is located in the spin-down channel. To explain these phenomena, in this work, the generalized electron-filling rule was investigated, and the origin of the HM-BG of NbVMnAl and NbFeCrAl was studied. We hope that our work may provide theoretical guidance in searching for Nb-based equiatomic quaternary Heusler half-metals in the future.

UOW Authors


  •   Zhang, Li (external author)
  •   Cheng, Zhenxiang
  •   Wang, Xiaotian (external author)
  •   Khenata, Rabah (external author)
  •   Rozale, Habib (external author)

Publication Date


  • 2018

Citation


  • Zhang, L., Cheng, Z. X., Wang, X. T., Khenata, R. & Rozale, H. (2018). First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule. Journal of Superconductivity and Novel Magnetism, 31 (1), 189-196.

Scopus Eid


  • 2-s2.0-85020275433

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2729

Number Of Pages


  • 7

Start Page


  • 189

End Page


  • 196

Volume


  • 31

Issue


  • 1

Place Of Publication


  • United States

Abstract


  • Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic, and half-metallic properties of the equiatomic quaternary Heusler alloys NbVMnAl and NbFeCrAl. Calculated results reveal that NbVMnAl and NbFeCrAl alloys are newly designed half-metallic ferrimagnets with a total magnetic moment (M t ) of 2 μ B. We found that the Slater-Pauling rule, i.e., the relationship between the M t and the total number of valence electrons (Z t ) of these two alloys was different. For NbVMnAl alloy, it obeys the M t = |Z t − 18| rule. For NbFeCrAl, it satisfies the M t = |Z t − 24| rule. Also, we observed that the half-metallic band gap (HM-BG) of these two alloys was different. Namely, for one material (NbFeCrAl), it is located in the spin-up channel, and in the other (NbVMnAl), it is located in the spin-down channel. To explain these phenomena, in this work, the generalized electron-filling rule was investigated, and the origin of the HM-BG of NbVMnAl and NbFeCrAl was studied. We hope that our work may provide theoretical guidance in searching for Nb-based equiatomic quaternary Heusler half-metals in the future.

UOW Authors


  •   Zhang, Li (external author)
  •   Cheng, Zhenxiang
  •   Wang, Xiaotian (external author)
  •   Khenata, Rabah (external author)
  •   Rozale, Habib (external author)

Publication Date


  • 2018

Citation


  • Zhang, L., Cheng, Z. X., Wang, X. T., Khenata, R. & Rozale, H. (2018). First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule. Journal of Superconductivity and Novel Magnetism, 31 (1), 189-196.

Scopus Eid


  • 2-s2.0-85020275433

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2729

Number Of Pages


  • 7

Start Page


  • 189

End Page


  • 196

Volume


  • 31

Issue


  • 1

Place Of Publication


  • United States