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Electronic Structure and Spectral Characteristics of the Mn3Al Compound

  • ELECTRICAL AND MAGNETIC PROPERTIES
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Abstract

Results of calculations of the electronic structure and studies of the optical properties of the Mn3Al compound in the two-phase crystalline state are reported. The calculated densities of electron states are determined by the wide (~8 eV) 3d band of Mn atoms; the Fermi level is localized within the range of high densities of states. The nature of quantum light absorption is discussed based on the comparison of experimental and theoretical spectra of the interband optical conductivity. It is shown that the calculated structure of energy bands of the compound allows us to qualitatively interpret the frequency dispersion of this spectral parameter.

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REFERENCES

  1. L. Wollmann, S. Chadov, J. Kübler, and C. Felser, “Magnetism in cubic manganese-rich Heusler compounds,” Phys. Rev. B 90, No. 21, 214420 (2014).

    Article  Google Scholar 

  2. I. Jum’′h, S. Sâad essaoud, H. Baaziz, Z. Charifi, and A. Telfah, “Electronic and magnetic structure and elastic and thermal properties of Mn2-based full Heusler alloys,” J. Supercond. Nov. Magn. 32, 3915–3926 (2019).

  3. I. Gavrikov, M. Seredina, M. Zheleznyy, I. Shchetinin, D. Karpenkov, A. Bogach, R. Chatterjee, and V. Khovaylo, “Magnetic and transport properties of Mn2FeAl,” J. Met., Mater. Miner. 478, No. 1, 55–58 (2019).

    CAS  Google Scholar 

  4. J. R. Stewart, K. H. Andersen, and R. Cywinski, “Neutron polarization analysis study of the frustrated magnetic ground state of β-Mn1 – xAlx,” Phys. Rev. B 78, 014428 (2008).

    Article  Google Scholar 

  5. A. Morsli, A. Bentouaf, B. A. Mahdad, I. Ameri, M. Ameri, and B. Aïssa, “Structural, electronic, elastic, magnetic and themodinamic properties of Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds: a first-principle study,” Int. J. Quantum Chem. 121, No. 9, e26601 (2021).

    Article  CAS  Google Scholar 

  6. V. Asvini, G. Saravanan, R. K. Kalaiezhily, V. Ganesan, and K. Ravichandran, “Soft ferromagnetic properties of half-metallic Mn2CoAl Heusler alloy nanoparticles for spintronic applications,” J. Supercond. Nov. Magn. 33, 2759–2766 (2020).

    Article  CAS  Google Scholar 

  7. H. Luo, Z. Zhu, L. Ma, S. Xu, X. Zhu, C. Jiang, H. Xu, and G. Wu, “Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl,” J. Phys. D: Appl. Phys. 41, 055010 (2008).

    Article  Google Scholar 

  8. H. Z. Luo, H. W. Zhang, Z. Y. Zhu, L. Ma, S. F. Xu, G. H. Wu, X. X. Zhu, C. B. Jiang, and H. B. Xu, “Half-metallic properties for the Mn2FeZ (Z = Al, Ga, Si, Ge, Sb) Heusler alloys: a first-principles study,” J. Appl. Phys. 103, No. 8, 083908 (2008).

    Article  Google Scholar 

  9. V. V. Marchenkov, V. Yu. Irkhin, Yu. A. Perevozchikova, P. B. Terent’ev, A. A. Semyannikova, E. B. Marchenkova, and M. Eisterer, “Kinetic properties and half-metallic magnetism in Mn2YAl Heusler alloys,” J. Exp. Theor. Phys. 128, 919–925 (2019).

    Article  CAS  Google Scholar 

  10. V. V. Marchenkov, V. Yu. Irkhin, and Yu. A. Perevozchikova, “Peculiarities of electronic transport and magnetic state in half-metallic ferromagnetic and spin gapless semiconducting Heusler alloys,” Phys. Met. Metallogr. 120, No. 13, 1325–1332 (2019).

    Article  CAS  Google Scholar 

  11. E. I. Shreder, A. A. Makhnev, A. V. Lukoyanov and V. V. Marchenkov, “electron structure and optical properties of the Mn1.8Co1.2Al alloy and spin gapless semiconductor state,” Phys. Met. Metallogr. 119, No. 11, 1068–1072 (2018).

    Article  CAS  Google Scholar 

  12. E. I. Shreder, A. V. Lukoyanov, A. A. Makhnev, S. Dash, A. Patra and M. Vasundhara, “Electronic structure and optical properties of the Mn2CrAl Heusler alloy,” Phys. Met. Metallogr. 121, No. 6, 532–536 (2020).

    Article  CAS  Google Scholar 

  13. D. Orgassa, H. Fujiwara, T. C. Schulthess, and W. H. Butler, “First-principles calculation of the effect of atomic disorder on the electronic structure of the half-metallic ferromagnet NiMnSb,” Phys. Rev. B 60, No. 19, 13237–13240 (1999).

    Article  CAS  Google Scholar 

  14. B. Alling, S. Shallcross, and I. A. Abrikosov, “Role of stoichiometric and nonstoichiometric defects on the magnetic properties of the half-metallic ferromagnet NiMnSb,” Phys. Rev. B 73, No. 6, 064418 (2006).

    Article  Google Scholar 

  15. R. Skomski, “Finite-temperature depolarization in half metals,” J. Phys.: Condens. Matter 19, No. 31, 315202 (2007).

    CAS  Google Scholar 

  16. M. I. Katsnelson, V. Yu. Irkhin, L. Chioncel, A. I. Lichtenstein, and R. A. de Groot, “Half-metallic ferromagnets: from band structure to many-body effects,” Rev. Mod. Phys. 80, No. 2, 315–378 (2008).

    Article  CAS  Google Scholar 

  17. A. S. Ilyushin and W. E. Wallace, “Structural and magnetic properties of the Fe3 – xMnxAl system,” J. Solid State Chem. 17, No. 4, 385–387 (1976).

    Article  CAS  Google Scholar 

  18. J. Hafner and D. Hobbs, “Understanding the complex metallic element Mn. II. Geometric frustration in β‑Mn, phase stability, and phase transitions,” Phys. Rev. B 68, No. 1, 014408 (2003).

    Article  Google Scholar 

  19. J. A. M. Paddison, J. R. Stewart, P. Manuel, P. Courtois, G. J. McIntyre, B. D. Rainford, and A. L. Goodwin, “Emergent frustration in Co-doped β-Mn,” Phys. Rev. Lett. 110, No. 26, 267207 (2013).

    Article  Google Scholar 

  20. S. Dash, A. V. Lukoyanov, MishraD. Nancy, RasiU. P. Mohamed, R. B. Gangineni, M. Vasundhara, and A. K. Patra, “Structural stability and magnetic properties of Mn2FeAl alloy with a β-Mn structure,” J. Met., Mater. Miner. 513, 167205 (2020).

    CAS  Google Scholar 

  21. M. E. Jamer, Y. J. Wang, G. M. Stephen, I. J. McDonald, A. J. Grutter, G. E. Sterbinsky, D. A. Arena, J. A. Borchers, B. J. Kirby, L. H. Lewis, B. Barbiellini, A. Bansil, and D. Heiman, “Compensated ferrimagnetism in the zero-moment Heusler alloy Mn3Al,” Phys. Rev. Appl. 7, No. 6, 064036 (2017).

    Article  Google Scholar 

  22. T. Li, R. Khenata, Z. Cheng, H. Chen, H. Yuan, T. Yang, M. Kuang, OmranS. Bin, and X. Wang, “Martensitic transformation, electronic structure and magnetism in D03-ordered Mn3 Z (Z = B, Al, Ga, Ge, Sb) alloys,” Acta Crystallogr. B 74, 673–680 (2018).

    Article  CAS  Google Scholar 

  23. J. Han, X. Wu, Y. Feng, and G. Gao, “Half-metallic fully compensated ferrimagnetism and multifunctional spin transport properties of Mn3Al,” J. Phys.: Condens. Matter 31, No. 30, 305501 (2019).

    CAS  Google Scholar 

  24. Q. F. Li, C. H. Yang, and J. L. Su, “Effect of doping V on the half-metallic and magnetic properties of Mn3Al intermetallic compound,” Phys. B: Condens. Matter 406, No. 19, 3726–3730 (2011).

    Article  CAS  Google Scholar 

  25. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, CorsoA. Dal, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter 21, No. 39, 395502 (2009).

    Google Scholar 

  26. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, No. 18, 3865–3868 (1996).

    Article  CAS  Google Scholar 

  27. A. V. Sokolov, Optical Properties of Metals (GIFML, Moscow) [in Russian].

  28. I. I. Mazin, D. J. Singh, and C. Ambrosch-Draxl, “Transport, optical, and electronic properties of the half-metal CrO2,” Phys. Rev. B 59, No. 1, 411–418 (1999).

    Article  CAS  Google Scholar 

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Funding

The study was performed in terms of state assignment of the Ministry of Science and Higher Education (theme Elektron, no. АААА-А18-118020190098-5) and was supported by the Russian Foundation for Basic Research, project no. 19-52-45008, and by DST (New Delhi, India), project no. INT/RUS/RFBR/379. M. Vasundhara thanks the support of the K&IM Department of the CSIR Indian Institute of Chemical Technologies (IICT/Pubs./2021/162).

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Authors and Affiliations

  1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, 620108, Ekaterinburg, Russia

    Yu. V. Knyazev, A. V. Lukoyanov & Yu. I. Kuz’min

  2. Ural Federal University Named after the First President of Russia B.N. Yeltsin, 620002, Ekaterinburg, Russia

    A. V. Lukoyanov

  3. Central University of Radjasthan, NH-8, Bandarsindri, 305817, Ajmer, Radjasthan, India

    S. Dash & A. K. Patra

  4. Polymers and Functional Materials Division, Council of Scientific and Industrial Research-Indian Institute of Chemical Technology, Tarnaka, 500007, Hyderabad, Telangana, India

    M. Vasundhara

Authors
  1. Yu. V. Knyazev
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  2. A. V. Lukoyanov
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  3. Yu. I. Kuz’min
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  4. S. Dash
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  5. A. K. Patra
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  6. M. Vasundhara
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Correspondence to A. V. Lukoyanov.

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Translated by N. Kolchugina

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Knyazev, Y.V., Lukoyanov, A.V., Kuz’min, Y.I. et al. Electronic Structure and Spectral Characteristics of the Mn3Al Compound. Phys. Metals Metallogr. 122, 954–959 (2021). https://doi.org/10.1134/S0031918X21100045

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