Advertisement

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

  • F. DahmaneEmail author
  • D. Mesri
  • B. Doumi
  • A. Tadjer
  • B. Abbar
  • A. Yakoubi
  • M. Boutaleb
  • H. Aourag
Original Paper

Abstract

In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys X2MnGe (X = Sc, Fe, Ni) with both CuHg2Ti-type and AlCu2Mn-type structures using first-principles calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X2MnGe, the AlCu2Mn-type structure is energetically more stable than CuHg2Ti-type structure at the equilibrium volume. The Sc2MnGe and Fe2MnGe are half-metallic in the CuHg2Ti- and AlCu2Mn-type structures, respectively; finally, Ni2MnGe have a metallic character in both CuHg2Ti- and AlCu2Mn-type structures.

Keywords

Half-metallic character Ab initio calculations Full Heusler compound 

References

  1. 1.
    Heusler, F., Starck, W., Haupt, E.: Verh DPG 5, 220–3 (1903)Google Scholar
  2. 2.
    Verh, H.F.: DPG 5, 219 (1903)Google Scholar
  3. 3.
    Graf, T., Felser, C., Parkin, S.S.P.: Prog. Solid State Chem. 39, 1–50 (2011)CrossRefGoogle Scholar
  4. 4.
    Benkhelifa, F.Z., Lekhal, A., Méçabih, S.: J. Supercond. Nov. Magn. 26, 2573–2583 (2013)CrossRefGoogle Scholar
  5. 5.
    Aly, S.H., Shabara, R.M.: J. Magn. Magn. Mater. 360, 143–147 (2014)ADSCrossRefGoogle Scholar
  6. 6.
    Zutic, I., Fabian, J., Das Sarma, S.: Rev. Mod. Phys. 76, 323 (2004)ADSCrossRefGoogle Scholar
  7. 7.
    Wang, W.-Z., Wei, X.-P.: Comput. Mater. Sci. 50, 2253–2256 (2011)CrossRefGoogle Scholar
  8. 8.
    Dieny, B., Speriosu, V.S., Parkin, S.S.P., Gurney, B.A., Wilhoit, D.R., Mauri, D.: Phys. Rev. B 43, 1297 (1991)ADSCrossRefGoogle Scholar
  9. 9.
    Schmidt, G., Ferrand, D., Molenkamp, L.W., Filip, A.T., Wees, B.J.V.: Phys. Rev. B 62, R4790 (2000)ADSCrossRefGoogle Scholar
  10. 10.
    Ohno, D.D., Awschalom, Y., Ohno, D.K., Young, B., Beschhoten, F., Matsukura, H.: Nature (London) 402, 790 (1999)ADSCrossRefGoogle Scholar
  11. 11.
    Park, J.H., Kwon, S.K., Min, B.I.: Phys. Rev. B 65, 174401 (2002)ADSCrossRefGoogle Scholar
  12. 12.
    Kubler, J., Williams, A.R., Sommers, C.B.: Phys. Rev. B 28, 1745 (1983)ADSCrossRefGoogle Scholar
  13. 13.
    Wernick, J.H., Hull, G.W., Geballe, T.H., Bernadini, J.E., Waszczak, J.V.: Mater. Lett. 2, 90 (1983)CrossRefGoogle Scholar
  14. 14.
    Fan, S.W., Huang, X.P., Ding, L.J., Wang, Z.L., Yao, K.L.: Comput. Mater. Sci. 82, 345–349 (2014)CrossRefGoogle Scholar
  15. 15.
    de Groot, R.A., Mueller, F.M., van Engen, P.G., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  16. 16.
    Jedema, F.J., Filip, A.T., Wees, B.V.: Nature 410, 345 (2001)ADSCrossRefGoogle Scholar
  17. 17.
    Lewis, S.P., Allen, P.B., Sasaki, T.: Phys. Rev. B 55, 10253 (1997)ADSCrossRefGoogle Scholar
  18. 18.
    Kübler, J., Williams, A.R., Sommers, C.B.: Phys. Rev. B 28, 1745 (1983)ADSCrossRefGoogle Scholar
  19. 19.
    Picozzi, S., Continenza, A., Freeman, A.J.: Phys. Rev. B 66, 094421 (2002)ADSCrossRefGoogle Scholar
  20. 20.
    Buschow, K.H.J., van Engern, P.G.: J. Magn. Magn. Mater. 25, 90 (1981)ADSCrossRefGoogle Scholar
  21. 21.
    Weht, R., Pickett, W.E.: Phys. Rev. B 58, 6855 (1998)ADSCrossRefGoogle Scholar
  22. 22.
    Galanakis, I., Özdogan, K., Sa ̧sıoglu, E., Akta ̧s, B.: Phys. Rev. B75, 172405 (2007)ADSCrossRefGoogle Scholar
  23. 23.
    Li, J., Chen, G., Liu, H., Li, Y., Li, J., Xu, X.: J. Magn. Magn. Mater. 322, 1 (2010)ADSCrossRefGoogle Scholar
  24. 24.
    Ahmadian, F.: J. Supercond. Nov. Magn. 26, 1737–1743 (2013)CrossRefGoogle Scholar
  25. 25.
    Luo, H.Z., Zhu, Z.Y., Liu, G.D., Xu, S.F., Wu, G.H., Liu, H.Y., Qu, J.P., Li, Y.X.: J. Magn. Magn. Mater. 320, 421 (2008)ADSCrossRefGoogle Scholar
  26. 26.
    Blaha, P., Schwarz, K., Luitz, J. WIEN2k, 2001, Wien2k. Vienna University of Technology (2002)Google Scholar
  27. 27.
    Perdew, J., Burke, K., Ernzerhof, M. Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  28. 28.
    Murnaghan, F.D.: Proc. Natl. Acad. Sci. USA 30, 244 (1944)Google Scholar
  29. 29.
    Ahmadian, F., Salary, A.: Intermetallics 46, 243–249 (2014)CrossRefGoogle Scholar
  30. 30.
    Ahmadian, F., Alinajimi, R.: Comp. Mater. Sci. 79, 345 (2013)CrossRefGoogle Scholar
  31. 31.
    Azar, S.M., Hamad, B.A., Khalifeh, J.M.: J. Magn. Magn. Mater. 324, 1776–1785 (2012)ADSCrossRefGoogle Scholar
  32. 32.
    Rodriquez-Carvajal, J.L.: Physica B 55, 192 (1993)Google Scholar
  33. 33.
    Luo, H., Meng, F., Liu, G., Liu, H., Jia, P., Liu, E., Wang, W., Wu, G.: Intermetallics 38, 139–143 (2013)CrossRefGoogle Scholar
  34. 34.
    Fang, Q.-L., Zhao, X.-M., Zhang, J.-M., Xu, K.-W.: Thin Solid Films 558, 241–246 (2014)ADSCrossRefGoogle Scholar
  35. 35.
    Fang, C.M., de Wijs, G.A., de Groot, R.A.: J. Appl. Phys. 91, 8340 (2002)ADSCrossRefGoogle Scholar
  36. 36.
    Liu, G.D., Dai, X.F., Liu, H.Y., Li, J.L., Xiao, G.: Phys. Rev. B 77, 014424 (2008)ADSCrossRefGoogle Scholar
  37. 37.
    Galanakis, I., Mavropoulos, Ph., Dederichs, P.H.: J. Phys. D Appl. Phys. 39, 765 (2006)ADSCrossRefGoogle Scholar
  38. 38.
    Skaftouros, S., Özdogan, K., Galanakis, I.: Phy. Rev. B 87, 024420 (2013)ADSCrossRefGoogle Scholar
  39. 39.
    Slater, J.C.: Phys. Rev. 49, 931 (1936)ADSCrossRefGoogle Scholar
  40. 40.
    Pauling, L.: Phs. Rev. 54, 899 (1938)zbMATHADSCrossRefGoogle Scholar
  41. 41.
    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys Rev. B 66, 134428 (2002)ADSCrossRefGoogle Scholar
  42. 42.
    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)ADSCrossRefGoogle Scholar
  43. 43.
    Pugaczowa-Michalska, M.: Intermetallics 24, 128–134 (2012)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • F. Dahmane
    • 1
    Email author
  • D. Mesri
    • 1
  • B. Doumi
    • 1
  • A. Tadjer
    • 1
  • B. Abbar
    • 1
  • A. Yakoubi
    • 1
  • M. Boutaleb
    • 1
  • H. Aourag
    • 2
  1. 1.Modelling and Simulation in Materials Science Laboratory, Physics DepartmentUniversity of Sidi Bel-AbbesSidi Bel-AbbesAlgeria
  2. 2.Laboratoire d’Étude et Prédiction de Matériaux, URMER, Département de Physique, Faculté des SciencesUniversité A. BelkaidTlemcenAlgeria

Personalised recommendations