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Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

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Abstract

The electronic structures and magnetic properties of K2O and Rb2O alloys doped simultaneously with Cr and V transition elements were investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the spin-polarized density functional theory (Spin-DFT) and implemented in the WIEN2k package, where the exchange-correlation potential in this approach is described by the generalized gradient approximation with Coulomb repulsion (GGA + U). The substitution of transition metals at 25 % ratio yields the magnetic characteristic of half-metallic ferromagnetism for K2O and Rb2O alloys. The structural properties were estimated in both magnetic and non-magnetic phases, demonstrating the stable ferromagnetic ground phase. The analysis of the electronic structure reveals the excellent half-metallic ferromagnetic nature, with a clear half-metallic gap (E HM) of 0.20 eV for K1.75Cr0.25O alloy. The exploitation of the electronic structure mainly served to determine the spin-polarized exchange-splitting energies Δ x (d) and Δ x (pd) generated by 3d-TM states, shows that the effective potential of the minority spin is more attractive than that of the majority spin. Moreover, the s−d exchange constant N 0 α (conduction band) and p−d exchange constant N 0 β (valence band) describe their contributions during the exchange splitting process. The magnetic properties have indicated that these alloys acquire a magnetic moment when the non-magnetic system is doped with a transition metal (TM). The obtained results from the important magnetic moments of these alloys indicate the potential for their use in spintronic devices.

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Acknowledgments

The authors (A. Bouhemadou and S. Bin-Omran) extend their appreciation to the International Scientific Partnership Program ISPP at King Saud University for funding this research work through JSPP# 0025.

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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

    Mohammed El Amine Monir, H. Baltach, A. Abdiche & R. Khenata

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

    Y. Al-Douri

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

    S. Bin Omran

  4. School of Material Sciences and Engineering, Hebei University of Technology, Tianjin, 300130, People’s Republic of China

    X. Wang

  5. Department of Physics, Pachhunga University College, Aizawl, 796001, India

    D. P. Rai

  6. Laboratory for Developing New Materials and Their Characterization, University of Setif 1, 19000, Setif, Algeria

    A. Bouhemadou

  7. ERU, College of Engineering, United Arab Emirates University, Al Ain, 15551, United Arab Emirates

    W. K. Ahmed

  8. Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia

    C. H. Voon

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  1. Mohammed El Amine Monir
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  7. X. Wang
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Correspondence to Y. Al-Douri.

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Amine Monir, M.E., Baltach, H., Abdiche, A. et al. Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method. J Supercond Nov Magn 30, 2197–2210 (2017). https://doi.org/10.1007/s10948-017-4021-9

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