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First-Principle Investigations of Structural, Electronic, and Half-Metallic Ferromagnetic Properties in In1−xTM x P (TM = Cr, Mn)

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Abstract

First-principle calculations within the framework of density functional theory are employed to study the structural, electronic, and half-metallic ferromagnetic properties of In1−x (TM) x P (TM = Cr, Mn) at concentrations (x = 0.0625, 0.125, 0.25)of transition metal in zinc blende phase. The investigations of electronic and magnetic properties indicate that In1−xTM x P (TM = Cr, Mn) at x = 0.0625, 0.125, and 0.25 are half-metallic ferromagnets with 100 % magnetic spin polarization. On the one hand, the total magnetization is an integer Bohr magneton of 3 μ B and 4 μ B for In1−xCr x P and In1−xMn x P, respectively, which confirms the half-metallic feature of In1−xTM x P compounds. On the other hand, the densities of states of majority-spin states show that the large hybridization between 3p (P) and 3d (TM) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. The band structures depict that half-metallic gap at x = 0.0625 is 0.404 eV for In1−xCr x P which is higher than 0.125 eV for In1−xMn x P. Therefore, the largest half-metallic gap in In1−xCr x P at low concentration x = 0.0625 reveals that Cr-doped InP seem to be a more potential candidate than that Mn-doped InP for spin injection applications in the field of spintronic devices.

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Authors and Affiliations

  1. Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    M. Boutaleb, A. Tadjer, B. Doumi, A. Djedid, A. Yakoubi, F. Dahmane & B. Abbar

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  1. M. Boutaleb
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  2. A. Tadjer
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  3. B. Doumi
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  4. A. Djedid
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Boutaleb, M., Tadjer, A., Doumi, B. et al. First-Principle Investigations of Structural, Electronic, and Half-Metallic Ferromagnetic Properties in In1−xTM x P (TM = Cr, Mn). J Supercond Nov Magn 27, 1603–1614 (2014). https://doi.org/10.1007/s10948-014-2540-1

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