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Journal of Superconductivity and Novel Magnetism

, Volume 26, Issue 8, pp 2573–2583 | Cite as

GGA and GGA+U Description of Structural, Magnetic, and Elastic Properties of Rh2MnZ (Z=Ge, Sn, and Pb)

  • F. Z. Benkhelifa
  • A. Lekhal
  • S. MéçabihEmail author
Review Paper

Abstract

Structural, magnetic, electronic, and elastic properties of Rh2MnGe, Rh2MnSn, and Rh2MnPb Heusler compounds have been calculated using full potential linearized augmented-plane wave plus local orbitals (FP-L/APW+lo) method based on the spin density functional theory, within the generalized gradient approximation (GGA) and (GGA+U) (U is the Hubbard correction). Results are given for the lattice parameters, bulk moduli, spin magnetic moments and elastic constants. We have derived the bulk and the shear moduli, Young’s and Poisson’s ratio for Rh2MnZ (Z=Ge, Sn, and Pb). The elastic modulus of Rh2MnGe is predicted to be the highest. Also, we have estimated the Debye temperatures from the average sound velocity. We discuss the electronic structures, total and partial densities of states and local moments and we investigate the pressure effect on the elastic properties by calculating the elastic constants at various volumes.

Keywords

DFT Heusler compounds Magnetic properties Elastic constants 

References

  1. 1.
    Webster, P.J., Ziebeck, K.R.A.: In: Wijn, H.P.J. (ed.) Magnetic Alloy and Compounds of d-Elements with Main Group Elements. Landolt–Börnstein New Series Group III, vol. 19c, p. 75. Springer, Berlin (1988) CrossRefGoogle Scholar
  2. 2.
    Ziebeck, K.R.A., Neuman, K.-U.: In: Wijn, H.P.J. (ed.) Magnetic Properties of Metals. Landolt–Börnstein New Series Group III, vol. 32, p. 64. Springer, Berlin (2001) Google Scholar
  3. 3.
    Dowben, P.: Half metallic ferromagnets. J. Phys. Condens. Matter 19(31), 310301(1p) (2007) CrossRefGoogle Scholar
  4. 4.
    Hames, F.A., Crangle, J.: Ferromagnetism in Heusler-type alloys based on platinum-group or palladium-group metals. J. Appl. Phys. 42(4), 1336 (1971) CrossRefADSGoogle Scholar
  5. 5.
    Suits, J.C.: New magnetic compounds with Heusler and Heusler-related structures. Phys. Rev. B 14(9), 4131 (1976) CrossRefADSGoogle Scholar
  6. 6.
    Pugacheva, M., Jezierski, A.: J. Magn. Magn. Mater. 151, 202 (1995) CrossRefADSGoogle Scholar
  7. 7.
    Campbell, C.C.M., Birchall, T., Suits, J.C.: J. Phys. F 7, 727 (1977) ADSGoogle Scholar
  8. 8.
    ltoh, J., Shimizu, K., Muzutani, H., Grover, A.K., Gupta, L.C., Vijayaraghavan, R.: J. Phys. Soc. Jpn. 42, 1777 (1977) CrossRefADSGoogle Scholar
  9. 9.
    Pillay, R.G., Tandon, P.N.: Phys. Status Solidi A 45, K109 (1978) CrossRefADSGoogle Scholar
  10. 10.
    Dhar, S.K., Grover, A.K., Malik, S.K., Vijayaraghavan, R.: Solid State Commun. 33, 545 (1980) CrossRefADSGoogle Scholar
  11. 11.
    Pillay, R.G., Grover, A.K., Tandon Le Dang Khoi, P.N., Veillet, P.: J. Magn. Magn. Mater. 15–18, 647 (1980) CrossRefGoogle Scholar
  12. 12.
    Adachi, Y., Morita, H., Kanomata, T., Sato, A., Yoshida, H., Kaneko, T., Nishihara, H.: J. Alloys Compd. 383, 37 (2004) CrossRefGoogle Scholar
  13. 13.
    Hames, F.A., Crangle, J.: J. Appl. Phys. 42, 1336 (1971) CrossRefADSGoogle Scholar
  14. 14.
    Suits, J.C.: Solid State Commun. 18, 423 (1976) CrossRefADSGoogle Scholar
  15. 15.
    Uhl, E.: J. Magn. Magn. Mater. 49, 101 (1985) CrossRefADSGoogle Scholar
  16. 16.
    Webster, P.J., Ziebeck, K.R.A.: Magnetic Properties of Metals Subvolume C. Landolt–Bornstein New Series 1, Group III, vol. 19 Google Scholar
  17. 17.
    Buschow, K.H.J., van Engen, P.G., Jongebreur, R.: J. Magn. Magn. Mater. 38, 1 (1983) CrossRefADSGoogle Scholar
  18. 18.
    Hohenberg, P., Kohn, W.: Phys. Rev. B 64, 136 (1964) MathSciNetGoogle Scholar
  19. 19.
    Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: In: WIEN2k, An Augmented-Plane-Wave + Local Orbitals Program for Calculating Crystal Properties. Techn. Universität Wien, Austria (2001). ISBN 3-9501031-1-2 Google Scholar
  20. 20.
    Perdew, J.P., et al.: Phys. Rev. Lett. 100, 136406 (2008) CrossRefADSGoogle Scholar
  21. 21.
    Loschen, C., Carrasco, J., Neyman, K.M., Illas, F.: Phys. Rev. B 75, 035115 (2007) CrossRefADSGoogle Scholar
  22. 22.
    Slater, J.C.: Phys. Rev. 51, 195 (1937) CrossRefADSGoogle Scholar
  23. 23.
    Murnaghan, F.D.: Proc. Natl. Acad. Sci. USA 30, 5390 (1944) Google Scholar
  24. 24.
    Suits, J.C.: New magnetic compounds with Heusler and Heusler-related structures. Phys. Rev. B 14(9), 4131 (1976) CrossRefADSGoogle Scholar
  25. 25.
    Suits, J.C.: Phys. Rev. B 14, 4131 (1976) CrossRefADSGoogle Scholar
  26. 26.
    Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002) CrossRefADSGoogle Scholar
  27. 27.
    Karki, B.B., Ackland, G.J., Crain, J.: J. Phys. Condens. Matter 9, 8579 (1997) CrossRefADSGoogle Scholar
  28. 28.
    Beckstein, O., Klepeis, J.E., Hart, G.L.W., Pankratov, O.: Phys. Rev. B 63, 134112 (2001) CrossRefADSGoogle Scholar
  29. 29.
    Voigt, W.: Lehrbuch der Kristallphysik. Taubner, Leipzig (1928) zbMATHGoogle Scholar
  30. 30.
    Reuss, A.: Z. Angew. Math. Mech. 9, 55 (1929) CrossRefGoogle Scholar
  31. 31.
    Hill, R.: Proc. Phys. Soc. Lond. 65, 909 (1953) Google Scholar
  32. 32.
    Bouhemadou, A., Khenata, R., Chegaar, M.: Eur. Phys. J. B 56, 209 (2007) ADSGoogle Scholar
  33. 33.
    Luo, H.B., Li, C.M., Hu, Q.M., Yang, R., Johansson, B., Vitos, L.: Acta Mater. 59, 971 (2011) CrossRefGoogle Scholar
  34. 34.
    Hao, Y.-J., Chen, X.-R., Cui, H.-L., Bai, Y.-L.: Physica B 382, 118 (2006) CrossRefADSGoogle Scholar
  35. 35.
    Ciftci, Y.O., Colakoglu, K., Deligoz, E., Ozissk, H.: Mater. Chem. Phys. 108, 120 (2008) CrossRefGoogle Scholar
  36. 36.
    Hamidani, A., Bennecer, B., Boutarfa, B.: Physics 114, 735 (2009) Google Scholar

Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  1. 1.Laboratoire de Modélisation et de Simulation en Sciences des Matériaux Département de PhysiqueUniversité Djillali LiabèsSidi Bel-AbbesAlgérie
  2. 2.Faculté des SciencesUniversité Djillali LiabesSidi Bel AbbesAlgérie

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