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


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.

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  1. 1.

    Pickett, W.E., Moodera, J.S.: Phys. Today 54, 39 (2001)

    ADS  Article  Google Scholar 

  2. 2.

    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)

    ADS  Article  Google Scholar 

  3. 3.

    Coey, J., Chien, C.: MRS Bull. 28, 720 (2003)

    Article  Google Scholar 

  4. 4.

    Schwarz, K.: J. Phys. F Met. Phys. 16, L211 (1986)

    ADS  Article  Google Scholar 

  5. 5.

    Jain, S., Adeyeye, A., Dai, D.: J. Appl. Phys. 95, 7237 (2004)

    ADS  Article  Google 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)

    ADS  Article  Google Scholar 

  7. 7.

    Nadgorny, B.: J. Phys.: Condens. Matter 19, 315209 (2007)

    ADS  Google Scholar 

  8. 8.

    Sharma, V., Solanki, A.K., Kashyap, A.: J. Magn. Magn. Mater. 322, 2922 (2010)

    ADS  Article  Google Scholar 

  9. 9.

    de Groot, R.A., Mueller, F.M., Engen, P.G.v., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)

    ADS  Article  Google Scholar 

  10. 10.

    Graf, T., Felser, C., Parkin, S.S.P.: Prog. Solid State Chem. 39, 1 (2011)

    Article  Google 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)

    Article  Google 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)

    ADS  Article  Google 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)

  15. 15.

    Wollmann, L., Chadov, S., Kübler, J., Felser, C.: Phys. Rev. B 90, 214420 (2014)

    ADS  Article  Google Scholar 

  16. 16.

    Naderizadeh, S., Elahi, S.M., Abolhassani, M.R., Kanjouri, F., Rahimi, N., Jalilian, J.: Eur. Phys. J. B 85, 1 (2012)

    Article  Google Scholar 

  17. 17.

    Mukhtar, A., Naeemullah, Murtaza, G., Khenata, R., Bin Omran, S., Bouhemadou, A.: J. Magn. Magn. Mater. 377, 204 (2015)

  18. 18.

    Rai, D.P., Thapa, R.K.: J. Alloys Compd. 612, 355 (2014)

    Article  Google Scholar 

  19. 19.

    Lucari, F., D’orazio, F., Westerholt, K.: J. Magn. Magn. Mater. 310, 2046 (2007)

    ADS  Article  Google Scholar 

  20. 20.

    Amft, M., Oppeneer, P.M.: J. Phys. Condens. Matter 19, 315216 (2007)

    Article  Google Scholar 

  21. 21.

    Shreder, E., Svyazhin, A., Belozerova, K.: Phys. Met. Metallogr. 114, 904 (2013)

    ADS  Article  Google Scholar 

  22. 22.

    Alijani, V., Meshcheriakova, O., Winterlik, J., Kreiner, G., Fecher, G.H., Felser, C.: J. Appl. Phys. 113, 063904 (2013)

    ADS  Article  Google 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)

    ADS  Article  Google Scholar 

  25. 25.

    Galanakis, I., Dederichs, P., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)

    ADS  Article  Google Scholar 

  26. 26.

    Li, S., Ren, Z., Zhang, X., Cao, C.: Phys. B 404, 1965 (2009)

    ADS  Article  Google Scholar 

  27. 27.

    Bakhshayeshi, A., Sarmazdeh, M.M., Mendi, R.T., Boochani, A.: J. Electron. Mater., 1

  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)

    ADS  Article  Google Scholar 

  31. 31.

    Boukortt, A., Berrah, S., Hayn, R., Zaoui, A.: Phys. B 405, 763 (2010)

    ADS  Article  Google Scholar 

  32. 32.

    Khoshman, J.M., Jakkala, P., Ingram, D.C., Kordesch, M.E.: J. NonCryst. Solids 440, 31 (2016)

    ADS  Article  Google Scholar 

  33. 33.

    Ambrosch-Draxl, C., Sofo, J.O.: Computer Physics Communications 175, 1 (2006)

    ADS  Article  Google Scholar 

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Abbas Emami, S.A., Amirabadizadeh, A., Nourbakhsh, Z. et al. Study of the Structural, Electronic, Magnetic, and Optical Properties of Mn2ZrGa Full-Heusler Alloy: First-Principles Calculations. J Supercond Nov Magn 31, 127–134 (2018).

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  • Heusler alloys
  • DFT
  • Magnetic properties
  • Optical properties