Advertisement

Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

Anisotropic Elastic, Electronic and Vibrational Properties of the Semiconductor AgScX (X = Ge, C) Compounds

  • 30 Accesses

Abstract

The structural, mechanic anisotropy, electronic and dynamic properties of AgScX (X = Ge, C) which are half-Heusler compounds were analyzed by first-principles calculations. The obtained stable equilibrium lattice parameters in the MgAgAs structure are 6.304 Å for AgScGe and 5.591 Å for AgScC, and it is compatible with theoretical values. Mechanical parameters such as shear modulus, Young’s modulus, Poisson’s ratio, G/B ratio, Cauchy pressure, hardness and anisotropy factors, and the mechanical stability have been calculated including three elastic constants. The elastic anisotropy of AgScX (X = Ge, C) compounds has been investigated in terms of Poisson’s ratio, linear compressibility, shear modulus, and Young’s modulus. Furthermore, the calculated electronic band structures revealed that AgScX (X = Ge, C) compounds have an indirect gap in the Γ–K Brillouin zone. The phonon dispersion curves have also been plotted with corresponding phonon density of states. It is considered that all the compounds are dynamically stable in the C1b structure.

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

References

  1. 1.

    V. Abdul Shukoor, M. Sarwan, and S. Singh, Phys. B Condens Matter 547, 83 (2018).

  2. 2.

    F. Heusler, Verhandlungen Dtsch. Phys. Ges 12, 219 (1903).

  3. 3.

    H.H. Potter, Proc. Phys. Soc. 41, 135 (1929).

  4. 4.

    H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).

  5. 5.

    C. Colinet, P. Jund, and J.-C. Tédenac, Intermetallics 46, 103 (2014).

  6. 6.

    T. Yang, J. Cao, and X. Wang, Crystals 8, 429 (2018).

  7. 7.

    S. Chadov, X. Qi, J. Kubler, G.H. Fecher, C. Felser, and S.C. Zhang, Nat. Mater. 9, 541 (2010).

  8. 8.

    H. Lin, A. Wray, Y. Xia, S. Xu, S. Jia, R.J. Cava, A. Bansil, and M.Z. Hasan, Nat. Mater. 9, 546 (2010).

  9. 9.

    B. Balke, J. Barth, M. Schwall, G.H. Fecher, and C. Felser, J. Electron. Mater. 40, 702 (2011).

  10. 10.

    Q. Shen, L. Chen, T. Goto, T. Hirai, J. Yang, G.P. Meisner, and C. Uher, Appl. Phys. Lett. 79, 4165 (2001).

  11. 11.

    İ. Kars Durukan and Y. Öztekin Çiftci, J. Electr. Mater. 48, 4050 (2019).

  12. 12.

    J. Kubler, G.H. Fecher, and C. Felse, Phys. Rev. B 76, 024414 (2007).

  13. 13.

    T. Miyazaki, S. Kumagai, and T. Yaoi, J. Appl. Phys. 81, 3753 (1997).

  14. 14.

    X.H. Lou, C. Adelmann, S.A. Crooker, E.S. Garlid, J. Zhang, K.S.M. Reddy, S.D. Flexner, C.J. Palmstrom, and P.A. Crowell, Nat. Phys. 3, 197 (2007).

  15. 15.

    J. Schliemann, J.C. Egues, and D. Loss, Phys. Rev. Lett. 90, 146801 (2003).

  16. 16.

    L. Damewood, B. Busemeyer, M. Shaughnessy, C.Y. Fong, L.H. Yang, and C. Felser, Phys. Rev. B 91, 064409 (2015).

  17. 17.

    P. Hohenberg and W. Khon, Phys. Rev. 136, B864 (1964).

  18. 18.

    W. Khon and L.J. Sham, Phys. Rev. 140, A1133 (1965).

  19. 19.

    J.P. Perdew, J.A. Chevary, S. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and Fiolhais, Phys. Rev. B 46, 6671 (1992).

  20. 20.

    G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).

  21. 21.

    G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).

  22. 22.

    G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).

  23. 23.

    G. Kresse and J. Furthmüller, Phys. Rev B 54, 11169 (1996).

  24. 24.

    L. Page and P. Saxe, Phys. Rev. B 65, 104104 (2002).

  25. 25.

    M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B 41, 10311 (1990).

  26. 26.

    A. Toga, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008).

  27. 27.

    A. Roy, First-Principles Study of Electromechanical and Polar Properties in Perovskite Oxides and Half-Heusler Semiconductors. http://www.physics.rutgers.edu/∼dhv/pubs/theses/anindya_roy.pdf. Accessed Oct 2011.

  28. 28.

    F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).

  29. 29.

    T. Djaafri, A. Djaafri, and F. Saadaoui, J. Supercond. Nov. Magn. 31, 2449 (2018).

  30. 30.

    Y.O. Ciftci and M. Evecen, Phase Transit. 91, 1206 (2018).

  31. 31.

    G.V. Sin’ko and N.A. Smirnov, J. Phys. Condens. Matter. 14, 6989 (2002).

  32. 32.

    S. Yip, J. Li, M. Tang, and J. Wang, Mater. Sci. Eng. A 317, 236 (2001).

  33. 33.

    M. Born and K. Huang, Dynamical Theory of Crystal Lattices, 1st ed. (Oxford: Clarendon, 1956), pp. 140–154.

  34. 34.

    M.H. Elahmar, H. Rached, D. Rached, R. Khenata, G. Murtaza, S. Bin-Omran, and W.K. Ahmed, J. Magn. Magn. Mater. 393, 165 (2015).

  35. 35.

    M. Benkabou, H. Rached, A. Abdellaoui, D. Rached, R. Khenata, M.H. Elahmar, B. Abidri, N. Benkhettou, and S. Bin-Omran, J. Alloy. Compd. 647, 276 (2015).

  36. 36.

    T.M. Bhat and D.C. Gupta, J. Electron. Mater. 45, 6012 (2016).

  37. 37.

    L. Zhang, X. Wang, and Z. Cheng, J. Alloy. Compd. 718, 63 (2017).

  38. 38.

    D.C. Gupta and I.H. Bhat, Mater. Sci. Eng., B 374, 70 (2015).

  39. 39.

    X.-Q. Chen, H. Niu, D. Li, and Y. Li, Intermetallics 19, 1275 (2011).

  40. 40.

    S.F. Pugh, Dublin Philos. Mag. J. Sci. 45, 823 (1954).

  41. 41.

    E. Haque and M.A. Hossain, Results Phys. 10, 458 (2018).

  42. 42.

    P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998).

  43. 43.

    S.M. Shinde, S.D. Gupta, S.K. Gupta, and P.K. Jha, Comput. Mater. Sci. 92, 69 (2014).

  44. 44.

    A. Marmier, Z.A.D. Lethbridge, R.I. Walton, C.W. Smith, S.C. Parker, and K.E. Evans, Comput. Phys. Commun. 181, 2102 (2010).

  45. 45.

    M. Moradi, N. Taheri, and M. Rostami, Phys. Lett. A 382, 3004 (2018).

Download references

Author information

Correspondence to İlknur Kars Durukan.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Durukan, İ.K., Çiftci, Y.Ö. Anisotropic Elastic, Electronic and Vibrational Properties of the Semiconductor AgScX (X = Ge, C) Compounds. Journal of Elec Materi 49, 1849–1856 (2020). https://doi.org/10.1007/s11664-019-07859-3

Download citation

Keywords

  • Half-heusler
  • ab initio
  • mechanical properties
  • electronic structure