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

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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.

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Acknowledgments

Many thanks are owed to Dr. Tania Silver for critical reading of the manuscript. Zhenxiang Cheng thanks the Australian Research Council for support.

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Authors and Affiliations

  1. School of Physics, Tonghua Normal University, Tonghua, 134002, People’s Republic of China

    L. Zhang

  2. Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong, 2500, Australia

    Z. X. Cheng & X. T. Wang

  3. Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria

    R. Khenata

  4. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000, Sidi-Bel-Abbès, Algeria

    H. Rozale

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  1. L. Zhang
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Correspondence to Z. X. Cheng or X. T. Wang.

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Zhang, L., Cheng, Z.X., Wang, X.T. et al. First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule. J Supercond Nov Magn 31, 189–196 (2018). https://doi.org/10.1007/s10948-017-4182-6

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  • DOI: https://doi.org/10.1007/s10948-017-4182-6

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