Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 1, pp 127–134 | Cite as

Study of the Structural, Electronic, Magnetic, and Optical Properties of Mn2ZrGa Full-Heusler Alloy: First-Principles Calculations

  • Seyyed Amir Abbas Emami
  • Ahmad AmirabadizadehEmail author
  • Zahra Nourbakhsh
  • Seyyed Madhy Baizaee
  • Seyyed Mojtaba Alavi Sadr
Original Paper


In this work, the structural, electronic, magnetic, and optical properties of Mn2ZrGa full-Heusler alloy were investigated by using density functional theory (DFT) calculations. It is found that the spin-up states have a metallic character, but the spin-down bands have a pseudo-gap at the Fermi level. The total spin magnetic moment of Mn2ZrGa (per formula unit) is 3.00 µ B at an equilibrium lattice parameter of 6.15 Å. The calculations show that Mn2ZrGa is a ferrimagnetic with 81% spin polarization at equilibrium lattice parameter. The effect of lattice parameter distortion on the magnetic properties and spin polarization is also studied. It is found that the total magnetic moment preserves its value for a lattice parameter range of 5.96–6.30 Å. The decreasing of the lattice parameter leads to improvement of spin polarization. The real and imaginary parts of dielectric function and hence the optical properties including energy absorption spectrum, reflectivity, and optical conductivity are also calculated. The value of plasma frequency for spin-up and down electrons is located at 1.78 and 0.74 eV, respectively.


Heusler alloys DFT Magnetic properties Optical properties 


  1. 1.
    Pickett, W.E., Moodera, J.S.: Phys. Today 54, 39 (2001)ADSCrossRefGoogle Scholar
  2. 2.
    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)ADSCrossRefGoogle Scholar
  3. 3.
    Coey, J., Chien, C.: MRS Bull. 28, 720 (2003)CrossRefGoogle Scholar
  4. 4.
    Schwarz, K.: J. Phys. F Met. Phys. 16, L211 (1986)ADSCrossRefGoogle Scholar
  5. 5.
    Jain, S., Adeyeye, A., Dai, D.: J. Appl. Phys. 95, 7237 (2004)ADSCrossRefGoogle Scholar
  6. 6.
    Rhensius, J., Vaz, C., Bisig, A., Schweitzer, S., Heidler, J., Körner, H., Locatelli, A., Nino, M., Weigand, M., Mechin, L.: Appl. Phys. Lett. 99, 062508 (2011)ADSCrossRefGoogle Scholar
  7. 7.
    Nadgorny, B.: J. Phys.: Condens. Matter 19, 315209 (2007)ADSGoogle Scholar
  8. 8.
    Sharma, V., Solanki, A.K., Kashyap, A.: J. Magn. Magn. Mater. 322, 2922 (2010)ADSCrossRefGoogle Scholar
  9. 9.
    de Groot, R.A., Mueller, F.M., Engen, P.G.v., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  10. 10.
    Graf, T., Felser, C., Parkin, S.S.P.: Prog. Solid State Chem. 39, 1 (2011)CrossRefGoogle Scholar
  11. 11.
    Winterlik, J., Chadov, S., Gupta, A., Alijani, V., Gasi, T., Filsinger, K., Balke, B., Fecher, G.H., Jenkins, C.A., Casper, F., Kübler, J., Liu, G.-D., Gao, L., Parkin, S.S.P., Felser, C.: Adv. Mater. 24, 6283 (2012)CrossRefGoogle Scholar
  12. 12.
    Yang, L., Liu, B., Meng, F., Liu, H., Luo, H., Liu, E., Wang, W., Wu, G.: J. Magn. Magn. Mater. 379, 1 (2015)ADSCrossRefGoogle Scholar
  13. 13.
    Abada, A., Amara, K., Hiadsi, S., Amrani, B.: J. Magn. Magn. Mater. 59, 388 (2015)Google Scholar
  14. 14.
    Amirabadizadeh, A., Emami, S.A.A., Nourbakhsh, Z., Sadr, S.M.A., Baizaee, S.M.: J. Supercond. Novel Magn., 1 (2016)Google Scholar
  15. 15.
    Wollmann, L., Chadov, S., Kübler, J., Felser, C.: Phys. Rev. B 90, 214420 (2014)ADSCrossRefGoogle Scholar
  16. 16.
    Naderizadeh, S., Elahi, S.M., Abolhassani, M.R., Kanjouri, F., Rahimi, N., Jalilian, J.: Eur. Phys. J. B 85, 1 (2012)CrossRefGoogle Scholar
  17. 17.
    Mukhtar, A., Naeemullah, Murtaza, G., Khenata, R., Bin Omran, S., Bouhemadou, A.: J. Magn. Magn. Mater. 377, 204 (2015)Google Scholar
  18. 18.
    Rai, D.P., Thapa, R.K.: J. Alloys Compd. 612, 355 (2014)CrossRefGoogle Scholar
  19. 19.
    Lucari, F., D’orazio, F., Westerholt, K.: J. Magn. Magn. Mater. 310, 2046 (2007)ADSCrossRefGoogle Scholar
  20. 20.
    Amft, M., Oppeneer, P.M.: J. Phys. Condens. Matter 19, 315216 (2007)CrossRefGoogle Scholar
  21. 21.
    Shreder, E., Svyazhin, A., Belozerova, K.: Phys. Met. Metallogr. 114, 904 (2013)ADSCrossRefGoogle Scholar
  22. 22.
    Alijani, V., Meshcheriakova, O., Winterlik, J., Kreiner, G., Fecher, G.H., Felser, C.: J. Appl. Phys. 113, 063904 (2013)ADSCrossRefGoogle Scholar
  23. 23.
    Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties. Techn. UniversitätWien, Austria (2001)Google Scholar
  24. 24.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  25. 25.
    Galanakis, I., Dederichs, P., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)ADSCrossRefGoogle Scholar
  26. 26.
    Li, S., Ren, Z., Zhang, X., Cao, C.: Phys. B 404, 1965 (2009)ADSCrossRefGoogle Scholar
  27. 27.
    Bakhshayeshi, A., Sarmazdeh, M.M., Mendi, R.T., Boochani, A.: J. Electron. Mater., 1Google Scholar
  28. 28.
    Wooten, F.: Optical Properties of Solids. Academic Press, New York (1972)Google Scholar
  29. 29.
    Fox, M.: Optical properties of solids. Oxford University Press, Great Britain (2001)Google Scholar
  30. 30.
    Keast, V., Scott, A., Kappers, M., Foxon, C., Humphreys, C.: Phys. Rev. B 66, 125319 (2002)ADSCrossRefGoogle Scholar
  31. 31.
    Boukortt, A., Berrah, S., Hayn, R., Zaoui, A.: Phys. B 405, 763 (2010)ADSCrossRefGoogle Scholar
  32. 32.
    Khoshman, J.M., Jakkala, P., Ingram, D.C., Kordesch, M.E.: J. NonCryst. Solids 440, 31 (2016)ADSCrossRefGoogle Scholar
  33. 33.
    Ambrosch-Draxl, C., Sofo, J.O.: Computer Physics Communications 175, 1 (2006)ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • Seyyed Amir Abbas Emami
    • 1
  • Ahmad Amirabadizadeh
    • 1
    Email author
  • Zahra Nourbakhsh
    • 2
  • Seyyed Madhy Baizaee
    • 3
  • Seyyed Mojtaba Alavi Sadr
    • 4
  1. 1.Department of Physics, Faculty of ScienceUniversity of BirjandBirjandIran
  2. 2.Physics Department, Faculty of ScienceUniversity of IsfahanIsfahanIran
  3. 3.Department of PhysicsVali-e-Asr University of RafsanjanRafsanjanIran
  4. 4.Department of Basic SciencesBirjand University of TechnologyBirjandIran

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