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The Structural, Electronic, Magnetic, and Optical Properties of Mn2ZrGa1−x Ge x Heusler Alloys: First-Principles Calculations

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Abstract

The structural, electronic, magnetic, and optical properties of Mn-based Heusler Mn2ZrGa1−x Ge x (x = 0, 0.25, 0.5, 0.75, and 1) alloys are calculated by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. It is found that Mn2ZrGa1−x Ge x alloys are half-metallic ferrimagnetic and their magnetic moments are in good agreement with the Slater–Pauling relationship. The calculations reveal that all alloys have a pseudo-gap in the majority-spin channel except for x = 0.75 and x = 1 which have a real gap in the majority-spin channel. The spin polarization is quite large for whole series, and it reaches to a value of 100% for x = 0.75 and x = 1. Our calculated results clearly show that with the Ge substitution, the lattice parameter linearly decreases while the bulk modulus increases. Moreover, the calculated formation energies confirm that these alloys are stable chemically. The optical properties, including the real and imaginary parts of the dielectric function, reflectivity, and absorption spectra, were also investigated. The results show that the dominant behavior, at energy below 1 eV, is due to interactions of free electrons in the system. The increment of Ge concentration leads to an increase in the plasma frequency of metallic spin channel.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, University of Birjand, P.O. Box 97175-615, Birjand, Iran

    Ahmad Amirabadizadeh & Seyyed Amir Abbas Emami

  2. Department of Physics, Faculty of Science, University of Isfahan, Isfahan, Iran

    Zahra Nourbakhsh

  3. Department of Basic Sciences, Birjand University of Technology, Birjand, Iran

    Seyyed Mojtaba Alavi Sadr

  4. Department of Physics, Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran

    Seyyed Madhy Baizaee

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  1. Ahmad Amirabadizadeh
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  2. Seyyed Amir Abbas Emami
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  3. Zahra Nourbakhsh
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  4. Seyyed Mojtaba Alavi Sadr
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  5. Seyyed Madhy Baizaee
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Correspondence to Ahmad Amirabadizadeh.

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Amirabadizadeh, A., Emami, S.A.A., Nourbakhsh, Z. et al. The Structural, Electronic, Magnetic, and Optical Properties of Mn2ZrGa1−x Ge x Heusler Alloys: First-Principles Calculations. J Supercond Nov Magn 31, 1515–1525 (2018). https://doi.org/10.1007/s10948-017-4344-6

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  • DOI: https://doi.org/10.1007/s10948-017-4344-6

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