International Journal of Thermophysics

, Volume 34, Issue 3, pp 507–520 | Cite as

Spin-Polarized Calculations of Magnetic and Thermodynamic Properties of the Full-Heusler \(\mathrm{{Co}}_{2}\)MnZ (Z = Al, Ga)

  • R. Mebsout
  • S. Amari
  • S. Méçabih
  • B. AbbarEmail author
  • B. Bouhafs


The purpose of this study is to further understanding of the structural, electronic, magnetic, and thermal properties of the full-Heusler compounds, \({\mathrm{{Co}}}_{2}\)MnAl and \({\mathrm{{Co}}}_{2}\)MnGa, using density functional theory. Electronic structure calculations will be performed using the full potential linear augmented plane wave. The electronic structures and magnetic properties of \({\mathrm{{Co}}}_{2}\)MnZ (Z = Al, Ga) compounds with \({\mathrm{L}}2_{1 }\) structure are studied. It is shown that the calculated lattice constants and spin magnetic moments are in good agreement with experimental values using the general gradient approximation method. Thermal effects on some macroscopic properties of \({\mathrm{{Co}}}_{2}\)MnZ (Z = Al, Ga) compounds are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 18 GPa and 0 K to700 K have been obtained.


FP-LAPW Heusler compounds Magnetic properties  Thermal properties 


  1. 1.
    F. Heusler, W. Starck, E. Haupt, Verh. Dtsch. Phys. Ges. 5, 220 (1903)Google Scholar
  2. 2.
    R.A. de Groot, F.M. Mueller, P.G. van Engen, K.H.J. Buschow, Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  3. 3.
    I. Galanakis, P.H. Dederichs, N. Papanikolaou, Phys. Rev. B 66, 134428 (2002)ADSCrossRefGoogle Scholar
  4. 4.
    J. Kübler, A.R. Williams, C.B. Sommers, Phys. Rev. B 28, 1745 (1983)ADSCrossRefGoogle Scholar
  5. 5.
    S. Picozzi, A. Continenza, A.J. Freeman, Phys. Rev. B 66, 094421 (2002)ADSCrossRefGoogle Scholar
  6. 6.
    K.H.J. Buschow, P.G. van Engern, J. Magn. Magn. Mater. 25, 90 (1981)ADSCrossRefGoogle Scholar
  7. 7.
    K. Ozdogan, I. Galanakis, E. Sasioglu, B. Atkas, J. Phys. Condens. Matter 18, 2905 (2006)ADSCrossRefGoogle Scholar
  8. 8.
    M. Vadal, Structural and Magnetic Characterization of Ferromagnet/Insulator Multilayers. Dissertation, Fakultat fur Physik und Astronomie der Ruhr-University at Bochum, 2004Google Scholar
  9. 9.
    I. Galanakis, Ph. Mavropoulos, J. Phys. Condens. Matter 19, 315213 (2007)Google Scholar
  10. 10.
    N. Kervan, J. Magn. Magn. Mater. 324, 4114 (2012)ADSCrossRefGoogle Scholar
  11. 11.
    S.M. Azar, B.A. Hamad, J.M. Khalifeh, J. Magn. Magn. Mater. 324, 1776 (2012)ADSCrossRefGoogle Scholar
  12. 12.
    P.J. Webster, K.R.A. Ziebeck, Landolt-Bornstein, new series, Group III, vol. 19/c, in Alloys and Compounds of d-Elements with Main Group Elements—Part 2, ed. by H.P.J. Wijn (Springer, Berlin, 1988)Google Scholar
  13. 13.
    P.J. Webster, K.R.A. Ziebeck, K.U. Neumann, Landolt-Börnstein, new series, Group III, vol. 32/c, in Magnetic Properties of Metals, ed. by H.R.J. Wijn (Springer, Berlin, 2001)Google Scholar
  14. 14.
    P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, ed. by K. Schwarz (Tech. Univ. Wien, Vienna, 2001), http://www.wien2k.atS
  15. 15.
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)ADSCrossRefGoogle Scholar
  16. 16.
    J.P. Perdew, S. Burke, M. Ernwerhof, Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  17. 17.
    J. Rath, A.J. Freeman, Phys. Rev. B 11, 2109 (1975)ADSCrossRefGoogle Scholar
  18. 18.
    M.A. Blanco, E. Francisco, V. Luoa, Comput. Phys. Commun. 158, 57 (2004)ADSzbMATHCrossRefGoogle Scholar
  19. 19.
    M.A. Blanco, A. Martin Pendás E. Francisco, J.M. Recio, R. Franco, J. Mol. Struct. Theochem. 368, 245 (1996)Google Scholar
  20. 20.
    M. Florez, J.M. Recio, E. Francisco, M.A. Blanco, Phys. Rev. B 66, 144112 (2002)ADSCrossRefGoogle Scholar
  21. 21.
    J.P. Poirier, Introduction to the Physics of the Earth’s Interior (Cambridge University Press, Oxford, 2000), p. 39CrossRefGoogle Scholar
  22. 22.
    F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 5390 (1944)Google Scholar
  23. 23.
    H.R.J. Wijn (ed.), Data in Science and Technology, Magnetic Properties of Metals, d-Elements, Alloys and Compounds (Springer, Berlin, 1991), p. 51Google Scholar
  24. 24.
    H.C. Kandpal, V. Ksenofontov, M. Wojcik, R. Seshadri, C. Felser, J. Phys. D 40, 1587 (2007)ADSCrossRefGoogle Scholar
  25. 25.
    D.P. Rai, J. Hashemifar, M. Jamal, Lalmuanpuia, M.P. Ghimire, Sandeep, D.T. Khathing, P.K. Patra, B. Indrajit Sharma, Rosangliana, R.K. Thapa. Indian J. Phys. 84, 717 (2010)Google Scholar
  26. 26.
    A. Ayuela, J. Enkovaara, K. Ullakko, R.M. Nieminen, J. Phys. Condens. Matter 11, 2017 (1999)ADSCrossRefGoogle Scholar
  27. 27.
    S.E. Kulkova, S.V. Eremeev, T. Kakeshita, S.S. Kulkov, G.E. Rudenski, Mater. Trans. 47, 599 (2006)CrossRefGoogle Scholar
  28. 28.
    S. Ram, Chauhan M. Rahul, Philos. Mag. Lett. 91, 545 (2011)ADSCrossRefGoogle Scholar
  29. 29.
    S. Ishida, S. Sugimura, S. Fujiit, S. Asano, J. Phys. Condens. Matter 3, 5793 (1991)ADSCrossRefGoogle Scholar
  30. 30.
    S.E. Kulkova, S.S. Kulkov, A.V. Subashiev, Comput. Mater. Sci. 36, 249 (2006)CrossRefGoogle Scholar
  31. 31.
    K. Özdoğan, E. Şaşıoğlu, B. Aktaş, I. Galanakis, Phys. Rev. B 74, 172412 (2006)ADSCrossRefGoogle Scholar
  32. 32.
    I. Galanakis, P.H. Dederichs, N. Papanicolaou, Phys. Rev. B 66, 174429 (2002)ADSCrossRefGoogle Scholar
  33. 33.
    S. Fujii, S. Ishida, S. Asano, J. Phys. Soc. Jpn. 64, 185 (1995)ADSCrossRefGoogle Scholar
  34. 34.
    S. Ishida, S. Fujii, S. Kashiwagi, S. Asano, J. Phys. Soc. Jpn. 64, 2152 (1995)ADSCrossRefGoogle Scholar
  35. 35.
    Y. Miura, M. Shirai, K. Nagao, J. Appl. Phys. 99, 08J112 (2006)CrossRefGoogle Scholar
  36. 36.
    A. Einstein, Ann. Phys. 22, 80 (1907)Google Scholar
  37. 37.
    A.T. Petit, P.L. Dulong, Ann. Chim. Phys. 10, 95 (1819)Google Scholar
  38. 38.
    P. Debye, Ann. Phys. 39, 89 (1912)Google Scholar

Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • R. Mebsout
    • 1
  • S. Amari
    • 1
  • S. Méçabih
    • 1
  • B. Abbar
    • 1
    Email author
  • B. Bouhafs
    • 1
  1. 1.Laboratoire de Modélisation et de Simulation en Sciences des Matériaux, Département de Physique, Faculté des SciencesUniversité Djillali LiabèsSidi Bel AbbèsAlgeria

Personalised recommendations