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Half-Metallic Ferrimagnetic Characteristics of Co2YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study

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Abstract

The full-Heusler alloys Co2YZ (Z = P, As, Sb, and Bi) were investigated by using the state-of-the-art full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the framework of density functional theory (DFT), to understand the structural, electronic, and magnetic properties of these new Heusler alloys. The generalized gradient approximation (GGA) was chosen to define the exchange-correlation potential for studying the structural properties, whereas electronic and magnetic properties were developed by using the GGA + U scheme, where U is the Hubbard term, which explains the Coulomb repulsion and was applied to describe the “d” electrons. The structural properties indicated that the ferromagnetic states of these compounds are energetically more favorable than the paramagnetic states. Through results on the electronic structures (band structures and densities of states), it is found that all these alloys exhibit a complete half-metallic nature, with half-metallic gaps (EHM) of 0.632, 0.605, 1.223, and 0.922 eV for Co2YP, Co2YAs, Co2YSb, and Co2YBi alloys, respectively. The magnetic properties indicated that the total spin magnetic moments of these Heusler alloys obey the Slater-Pauling rule around value 2 µ B approximately. The local magnetic moments of Co and Y transition elements have opposite signs with different intensities, thus revealing the ferromagnetic character. Our study of both electronic and magnetic properties demonstrates in detail that Co2YZ (Z = P, As, Sb, and Bi) full-Heusler alloys are complete half-metallic ferrimagnetic materials.

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Acknowledgements

The authors (AB and SBO) extend their appreciation to the International Scientific Partnership Program ISPP at King Saud University for funding this research work through JSPP no. 0025. The author Xiao-Wei Sun would like to thank the financial supports from the National Natural Science Foundation of China under Grant No. 51562021, the Program for Longyuan Youth Innovation Talents of Gansu Province of China, and the Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University.

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Authors and Affiliations

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

    O. Amrich, Mohammed El Amine Monir, H. Baltach & R. Khenata

  2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. Bin Omran

  3. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China

    Xiao-Wei Sun

  4. School of Physical Science and Technology, Southwest University, Chongqing, 400715, People’s Republic of China

    Xiaotian Wang

  5. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia

    Y. Al-Douri

  6. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Sidi Bel Abbès, Algeria

    Y. Al-Douri

  7. Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000, Setif, Algeria

    A. Bouhemadou

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  1. O. Amrich
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Amrich, O., Amine Monir, M.E., Baltach, H. et al. Half-Metallic Ferrimagnetic Characteristics of Co2YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study. J Supercond Nov Magn 31, 241–250 (2018). https://doi.org/10.1007/s10948-017-4206-2

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