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Half-Metallic Properties in the New Ti2NiB Heusler Alloy

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Abstract

The electronic structure and magnetic properties of the new Ti2NiB Heusler alloy, which has a high-ordered CuHg2Ti structure, were examined using the self-consistent full-potential linearised augmented plane wave method within density functional theory. Analysis of the electronic band structures and state densities of the Ti2NiB full-Heusler compound revealed that whereas the spin-up electrons are metallic, the spin-down bands are characterised by a gap of 0.62 eV, resulting in stable half-metallic ferromagnetism with a magnetic moment of 3 μ B/f.u. The total magnetic moment (M t) and number of valence electrons (Z t) in the Ti2NiB compound were found to obey the Slater-Pauling (SP) rule of M t = Z t − 18. Due to their different surroundings, the magnetic moments of Ti (1) and Ti (2) exhibit distinct differences, with the magnetic contribution of Ti (1) slightly larger than that of Ti (2). A negative formation enthalpy value was also obtained, thus encouraging the experimental manufacture of the alloy. The band gap was elucidated to be mainly determined by the bonding and antibonding states created from the hybridisations of the d states between the Ti (1)-Ti (2) coupling and the Ni atom. Finally, the Ti2NiB compound was found to maintain 100 % polarisation at the Fermi level, with the half-metallic character present for lattice constants ranging from 5.60 to 6.50 Å, thus making the alloy favourable for practical applications.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China under grant nos. (11274130 and 11474113).

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Authors and Affiliations

  1. School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, 430074, China

    Moaid K. Hussain, G. Y. Gao & Kai-Lun Yao

  2. Department of Physics, College of Science, University of Kerbala, Karbala, Iraq

    Moaid K. Hussain

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  1. Moaid K. Hussain
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  2. G. Y. Gao
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  3. Kai-Lun Yao
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Correspondence to Kai-Lun Yao.

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Hussain, M.K., Gao, G.Y. & Yao, KL. Half-Metallic Properties in the New Ti2NiB Heusler Alloy. J Supercond Nov Magn 28, 3285–3291 (2015). https://doi.org/10.1007/s10948-015-3149-8

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  • DOI: https://doi.org/10.1007/s10948-015-3149-8

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