Journal of Superconductivity and Novel Magnetism

, Volume 30, Issue 4, pp 1035–1049

The Effect of Substitution of As for Ga on the Topological Phase and Structural, Electronic and Magnetic Properties of Mn2ZrGa Heusler Alloy

  • Ahmad Amirabadizadeh
  • Seyyed Amir Abbas Emami
  • Zahra Nourbakhsh
  • Seyyed Mojtaba Alavi Sadr
  • Seyyed Madhy Baizaee
Original Paper
  • 138 Downloads

Abstract

The structural, electronic, and magnetic properties and existence of the topological insulator and metal phase of full-Heusler Mn2ZrGa1−xAsx (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by using the first-principles full-potential linearized augmented plane wave (FP-LAPW) method. The electronic structure results indicate that the half-metallic character for the whole series exhibits a pseudo-gap for compounds with x = 0, 0.25, and 1 and a real gap for x = 0.5 and 0.75. It was found that the total magnetic moment decreases linearly with increasing As content and follows the Slater–Pauling rule. The results also predict that the whole series from x = 0 to 1 shows ferrimagnetic ordering with antiparallel alignment between Mn and Zr moments. The results of the topological band structure show that for the equilibrium lattice parameter, the Mn2ZrGa1−xAsx alloys have normal band order. Moreover, the effect of lattice parameter change on the band order of these alloys is investigated. By increasing the lattice parameter, the inverted band order occurs for the Mn2ZrAs compound.

Keywords

Half metals Density functional calculations Electronic structures Magnetic properties Topological phase 

References

  1. 1.
    de Groot, R.A., Mueller, F.M., Engen, P.G.V., Buschow, K.H.J.: New class of materials: half-metallic ferromagnets. Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  2. 2.
    Graf, T., Felser, C., Parkin, S.S.P.: Simple rules for the understanding of Heusler compounds. Prog. Solid State Chem. 39, 1 (2011)CrossRefGoogle Scholar
  3. 3.
    Chen, J., Luo, H., Jia, P., Meng, F., Liu, G., Liu, E., Wang, W., Wu, G.: Site preference and electronic structure of Mn2RuSn: a theoretical study. J. Magn. Magn. Mater. 365, 132 (2014)ADSCrossRefGoogle Scholar
  4. 4.
    Felser, C., Fecher, G.H.: Spintronics: from Materials to Devices. Springer, Berlin (2013)CrossRefGoogle Scholar
  5. 5.
    Chen, J., Luo, H., Jia, P., Meng, F., Liu, G., Liu, E., Wang, W., Wu, G.: Site preference and electronic structure of Mn2RuSn: a theoretical study. J. Magn. Magn. Mater. 365, 132 (2014)ADSCrossRefGoogle Scholar
  6. 6.
    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.: Design scheme of new tetragonal Heusler compounds for spin-transfer torque applications and its experimental realization. Adv. Mater. 24, 6283 (2012)CrossRefGoogle Scholar
  7. 7.
    Pickett, W.E., Moodera, J.S.: Half metallic magnets. Phys. Today 54, 39 (2001)ADSCrossRefGoogle Scholar
  8. 8.
    Block, T., Felser, C., Jakob, G., Ensling, J., Mühling, B., Gütlich, P., Cava, R.J.: Large negative magnetoresistance effects in Co2Cr0.6Fe0.4Al. J. Solid State Chem. 176, 646 (2003)ADSCrossRefGoogle Scholar
  9. 9.
    Galanakis, I., Özdoğan, K., Şaşoğlu, E., Aktaş, B.: Doping of Mn2VAl and Mn2VSi Heusler alloys as a route to half-metallic antiferromagnetism. Phys. Rev. B 75, 092407 (2007)ADSCrossRefGoogle Scholar
  10. 10.
    Galanakis, I.: Search for half-metallic ferrimagnetism in V-based Heusler alloys MnGalanakis, I.: Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn2VZ (Z = Al, Ga, In, Si, Ge, Sn). J. Phys.: Condens. Matter 18, 2905 (2006)ADSGoogle Scholar
  11. 11.
    Slonczewski, J.C.: Current-driven excitation of magnetic multilayers. J. Magn. Magn. Mater. 159, L1 (1996)ADSCrossRefGoogle Scholar
  12. 12.
    Berger, L.: Emission of spin waves by a magnetic multilayer traversed by a current. Phys. Rev. B 54, 9353 (1996)ADSCrossRefGoogle Scholar
  13. 13.
    Hori, T., Akimitsu, M., Miki, H., Ohoyoama, K., Yamaguchi, Y.: Magnetic properties of (Mn1−xRux)3Ga alloys. Appl. Phys. A: Mater. Sci. Process. 74, s737 (2002)ADSCrossRefGoogle Scholar
  14. 14.
    Endo, K., Kanomata, T., Nishihara, H., Ziebeck, K.R.A.: Magnetic properties of new compounds RuMn2Sn and RuMn2Si. J. Alloys Compd. 510, 1 (2012)CrossRefGoogle Scholar
  15. 15.
    Wollmann, L., Chadov, S., Kübler, J., Felser, C.: Magnetism in cubic manganese-rich Heusler compounds. Phys. Rev. B 90, 214420 (2014)ADSCrossRefGoogle Scholar
  16. 16.
    Abada, A., Amara, K., Hiadsi, S., Amrani, B.: First principles study of a new half-metallic ferrimagnets Mn2-based full Heusler compounds: Mn2ZrSi and Mn2ZrGe. J. Magn. Magn. Mater. 388, 59 (2015)ADSCrossRefGoogle Scholar
  17. 17.
    Yan, B., Müchler, L., Felser, C.: Prediction of weak topological insulators in layered semiconductors. Phys. Rev. Lett. 109, 116406 (2012)ADSCrossRefGoogle Scholar
  18. 18.
    Li, C., Lian, J.S., Jiang, Q.: Antiferromagnet topological insulators with AB2C Heusler structure. Phys. Rev. B 83, 235125 (2011)ADSCrossRefGoogle Scholar
  19. 19.
    Xiao, D., Yao, Y., Feng, W., Wen, J., Zhu, W., Chen, X.-Q., Stocks, G.M., Zhang, Z.: Half-heusler compounds as a new class of three-dimensional topological insulators. Phys. Rev. Lett. 096404, 105 (2010)Google Scholar
  20. 20.
    Lin, H., Wray, L.A., Xia, Y., Xu, S., Jia, S., Cava, R.J., Bansil, A., Hasan, M.Z.: Half-heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena. Nat. Mater. 9, 546 (2010)ADSCrossRefGoogle Scholar
  21. 21.
    Lin, H., Markiewicz, R.S., Wray, L.A., Fu, L., Hasan, M.Z., Bansil, A.: Single-Dirac-cone topological surface states in the TlBiSe2 class of topological semiconductors. Phys. Rev. Lett. 105, 036404 (2010)ADSCrossRefGoogle Scholar
  22. 22.
    Chadov, S., Qi, X., Kübler, J., Fecher, G.H., Felser, C., Zhang, S.C.: Tunable multifunctional topological insulators in ternary Heusler compounds. Nat. Mater. 9, 541 (2010)ADSCrossRefGoogle Scholar
  23. 23.
    Binghai, Y., Chao-Xing, L., Hai-Jun, Z., Chi-Yung, Y., Xiao-Liang, Q., Thomas, F., Shou-Cheng, Z.: Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides. EPL (Europhysics Letters) 90, 37002 (2010)ADSCrossRefGoogle Scholar
  24. 24.
    Al-Sawai, W., Lin, H., Markiewicz, R.S., Wray, L.A., Xia, Y., Xu, S.Y., Hasan, M.Z., Bansil, A.: Topological electronic structure in half-Heusler topological insulators. Phys. Rev. B 125208, 82 (2010)Google Scholar
  25. 25.
    Lin, S.-Y., Chen, M., Yang, X.-B., Zhao, Y.-J., Wu, S.-C., Felser, C., Yan, B.: Theoretical search for half-Heusler topological insulators. Phys. Rev. B 91, 094107 (2015)ADSCrossRefGoogle Scholar
  26. 26.
    Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965)ADSMathSciNetCrossRefGoogle Scholar
  27. 27.
    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
  28. 28.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  29. 29.
    Murnaghan, F.: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944)ADSMathSciNetCrossRefMATHGoogle Scholar
  30. 30.
    Slater, J.C.: Atomic radii in crystals. J. Chem. Phys. 41, 3199 (1964)ADSCrossRefGoogle Scholar
  31. 31.
    Vegard, L.: Die konstitution der mischkristalle und die raumfüllung der atome. Z. Phys. A: Hadrons Nucl. 5, 17 (1921)CrossRefGoogle Scholar
  32. 32.
    Cohen, M.L.: Calculation of bulk moduli of diamond and zinc-blende solids. Phys. Rev. B 32, 7988 (1985)ADSCrossRefGoogle Scholar
  33. 33.
    Pauling, L.: The nature of the interatomic forces in metals. Phys. Rev. 54, 899 (1938)ADSCrossRefMATHGoogle Scholar
  34. 34.
    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Slater-pauling behavior and origin of the half-metallicity of the full-Heusler alloys. Phys. Rev. B 66, 174429 (2002)ADSCrossRefGoogle Scholar
  35. 35.
    Zareii, S.M., Arabi, H., Sarhaddi, R.: Effect of Si substitution on electronic structure and magnetic properties of Heusler compounds Co2TiAl1−xSix. Phys. B 407, 3339 (2012)ADSCrossRefGoogle Scholar
  36. 36.
    Marder, M.P.: Condensed Matter Physics, 2nd. Wiley, Hoboken (2010)CrossRefGoogle Scholar
  37. 37.
    Taghizade, N., Rashedi, G., Nourbakhsh, Z., Farahi, M.: Three dimensional topological insulators of CuxAu1−xInTe2 alloys. J. Alloys Compd. 593, 235 (2014)CrossRefGoogle Scholar
  38. 38.
    Engel, E., Vosko, S.H.: Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations. Phys. Rev. B 47, 13164 (1993)ADSCrossRefGoogle Scholar
  39. 39.
    Becke, A.D., Johnson, E.R.: A simple effective potential for exchange. J. Chem. Phys. 124, 221101 (2006)ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

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

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