Skip to main content
SpringerLink
Log in

First-Principles Prediction of Structural, Magnetic, Electronic, and Elastic Properties of Full-Heusler Compounds Co2YIn (Y = Ti, V)

  • Review Paper
  • Published:
Journal of Superconductivity and Novel Magnetism Aims and scope Submit manuscript

Abstract

Density functional theory based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, magnetic, electronic, and elastic properties of Heusler alloys Co2YIn (Y = Ti, V). It is shown that the calculated spin magnetic moments using the local spin-density approximation (LSDA), generalized gradient approximation (GGA), LSDA + U, and Tran–Blaha (TB)-modified Becke–Johnson (mBJ)-local density approximations (LDA) are in good agreement with the Slater–Pauling rule. The obtained results with LSDA, GGA-PBE, and LSDA + U of the density of states illustrate that both compounds have a metal behavior; however, mBJ-LDA predicts Co2VIn alloy to be a half metal. The band structure obtained with mBJ-LDA has an indirect band gap along the Γ–X symmetry with energy of 0.4 eV for Co2VIn, and E F lies in the middle of the gap; the electrons at the Fermi level are fully spin-polarized. The calculation of elastic properties indicates the stability of these compounds, and they have a ductile behavior. The 3D dependences of Young’s modulus exhibit a strong anisotropic character. The high values of the elastic constant C 11 reflect the strength of the bonding Ti (V)–In.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. Baibich, M.N., Broto, J.M., Fert, A., Nguyen Van Dau, F., Petroff, F.: Phys. Rev. Lett. 61, 2472–2475 (1988)

    Article  ADS  Google Scholar 

  2. Heusler, F.: Verh. Dtsch. Phys. Ges. 5, 219 (1903)

    Google Scholar 

  3. Ziebeck, K.R.A., Webster, P.J.: J. Phys. Chem. Solids 35, 1–7 (1974)

    Article  ADS  Google Scholar 

  4. Campbell, C.C.M.: J. Phys. F: Met. Phys. 5, 1931 (1975)

    Article  ADS  Google Scholar 

  5. Kübler, J., Williams, A.R., Sommers, C.B.: Phys. Rev. B 28, 1745 (1983)

    Article  ADS  Google Scholar 

  6. Kandpal, H.C., Fecher, G.H., Felser, C.: J. Phys. D: Appl. Phys. 40, 1507–1523 (2006)

    Article  ADS  Google Scholar 

  7. Buschow, K.H.J., van Engen, P.G.: J. Magn. Magn. Mater 25, 90–96 (1981)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  9. Ishida, S., Otsuka, Y., Kubo, Y., Ishida, J.: J. Phys. F: Met. Phys. 13, 1173–1178 (1983)

    Article  ADS  Google Scholar 

  10. Galanakis, I., Mavropoulos, P., Dederichs, P.H.: J. Phys. D: Appl. Phys. 39, 765–776 (2006)

    Article  ADS  Google Scholar 

  11. Rai, D.P., Maibam, J., Sharma, B.I., Shankar, A., Sandeep, Thapa, R.K., San Huang Ke: J. Alloys Compd. 589, 553–557 (2014)

    Article  Google Scholar 

  12. Ozdemir Kart, S., Cagın, T.: J. Alloys Compd. 508, 177–183 (2010)

    Article  Google Scholar 

  13. Oxley, D.P., Tebble, R.S., Williams, K.C.: J. Appl. Phys. 34, 1362 (1963)

    Article  ADS  Google Scholar 

  14. Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.K.: Comput. Phys. Commun. 59, 339–443 (1990)

    Article  Google Scholar 

  15. Perdew, J., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  16. Perdew, J.P., Wang, Y.: Phys. Rev. B 45, 13244 (1992)

    Article  ADS  Google Scholar 

  17. Becke, A.D., Johnson, E.R.: J. Chem. Phys., 124 (2006)

  18. Tran, F., Blaha, P.: Phys. Rev. Lett. 102, 226401 (2009)

    Article  ADS  Google Scholar 

  19. Murnaghan, D.: Proc. Natl. Acad. Sci. USA 30, 5390 (1944)

    Google Scholar 

  20. Gilleßen, M.: Von der Fakultät für Mathematik, Informatik und Naturwissenschaften der RWTH Aachen University zur Erlangung des akademischen Grades eines Doktors der Naturwissenschaften genehmigte Dissertation, Thesis, Aachen (2009)

  21. Slater, J.C.: Phys. Rev. 49, 931–937 (1936)

    Article  ADS  Google Scholar 

  22. Pauling, L.: Phys. Rev 54, 899–904 (1938)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  24. Meinert, M.: Phys. Rev. B 86, 1–7 (2012)

    Google Scholar 

  25. Born, M.: Proc. Cambridge Philos. Soc. 36, 160–172 (1939)

    Article  ADS  MathSciNet  Google Scholar 

  26. Karki, B.B., Ackland, G.J., Crain, J.: J. Phys. Condens. Matter 9, 8579 (1997)

    Article  ADS  Google Scholar 

  27. Christoffel, E.B.: Annali di Matematica 8, 193–243 (1877)

    Article  Google Scholar 

  28. Hill, R.: Proc. Phys. Soc. A 65, 349–354 (1952)

    Article  ADS  Google Scholar 

  29. Voigt, W., Lehrbush der Kristallphysik, B.G., Taubner, L.: (1928)

  30. Reuss, A.: Z. Angew, Math. Mech. 9, 49–58 (1929)

    Article  Google Scholar 

  31. Nye, J.F.: Properties of Crystals. Oxford University Press, New York (1985)

    MATH  Google Scholar 

  32. Pugh, S.F.: Phil. Mag. 45, 823–843 (1954)

    Article  Google Scholar 

  33. Ganeshan, S., Shang, S.L., Zhang, H., Wang, Y., Mantina, M., Liu, Z.K.: Intermetallics 17, 313–318 (2009)

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratory of Materials Physico-Chemistry, University of Amar Telidji, BP 37G, 03000, Laghouat, Algeria

    Salah Khenchoul & Abdelnasser Guibadj

  2. Laboratory of Materials Physics, University of Amar Telidji, 03000, Laghouat, Algeria

    Brahim Lagoun & Said Maabed

  3. Department of Material Sciences, University of Med Khider, BP 1427, 07000, Biskra, Algeria

    Abdelhakim Chadli

Authors
  1. Salah Khenchoul
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Abdelnasser Guibadj
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Brahim Lagoun
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Abdelhakim Chadli
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Said Maabed
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Salah Khenchoul.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Khenchoul, S., Guibadj, A., Lagoun, B. et al. First-Principles Prediction of Structural, Magnetic, Electronic, and Elastic Properties of Full-Heusler Compounds Co2YIn (Y = Ti, V). J Supercond Nov Magn 29, 2225–2233 (2016). https://doi.org/10.1007/s10948-016-3589-9

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-016-3589-9

Keywords

Search

Navigation