Half-Metallic Ferromagnetism Character in Cr-Doped CaS Diluted Magnetic Insulator and Semiconductor: an Ab Initio Study

  • Ouafa HamidaneEmail author
  • Athmane Meddour
  • Chahrazed Bourouis
Original Paper


The overall aim of this study is to investigate theoretically the structural, electronic, and magnetic properties of calcium sulfide (CaS) doped with chromium (Cr) impurity, in order to conduct a new search dilute magnetic semiconductors (DMS) suitable for different applications in electronics and spintronics. For measuring, the physical property of this compound is implemented using the first principles approach employed in WIEN2K code. The structural characteristics are optimized using the Generalized Gradient Approximation established by Perdew-Burk-Ernzerhof (PBE-GGA). We calculate and minimize the total energy of the three ternary compounds (Ca0.75Cr0.25S, Ca0.50Cr0.50S, and Ca0.25Cr0.75S) in the paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM) phase. We find all compounds stable in (FM) structure, whereas the modified Becke and Johnson local density approximation (mBJ-LDA) functional has been employed to evaluate the electronic and magnetic properties. Based on our findings, indicate that this system revealed a half-metallic ferromagnetic behavior with half-metallic gap (HM) and 100% spin-polarized at the fermi level for all chromium (Cr) concentrations. This advantageous set of properties is due to the half-metallic behavior, where the majority spin and minority spin exhibit metallic and semiconducting behaviors respectively. The chromium atom is the most important source of the total magnetic moment in these compounds (4 μβ) by comparison with magnetic moments produced by Ca and S atoms, which have minor contribution. Finally, our prediction results require an experimental confirmation in the future.


CaS HM ferromagnetism Density functional theory (DFT) Spintronics Diluted magnetic insulators (DMI) 


  1. 1.
    Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., von Molnár, S., Roukes, M.L., Chtchelkanova, A.Y., Treger, D.M.: Science. 294, 1488–1495 (2001)ADSCrossRefGoogle Scholar
  2. 2.
    Kaminska, M., Twardowski, A., Wasik, D.: J. Mater. Sci. Mater. Electron. 828, 19 (2008)Google Scholar
  3. 3.
    Kossut, J., Dobrowolski, W., Diluted magnetic semiconductors, Handbook of Magnetic Materials, Buschow, K.H.J., ed. North-Holland.7, 231 (1993)Google Scholar
  4. 4.
    Droubay, T., Heald, S.M., Shutthanandan, V., Thevuthsan, S., Chambers, S.A.: J. Appl. Phys. 97, 046103 (2005)ADSCrossRefGoogle Scholar
  5. 5.
    Ramachandran, S., Narayan, J., Prater, J.T.: Appl. Phys. Lett. 132511, 90 (2007)Google Scholar
  6. 6.
    Behan, J., Mokhtari, A., Blythe, H.J., Score, D., Xu, X.-H., Neal, J.R., Fox, A.M., Gehring, G.A.: Phys. Rev. Lett. 100, 047206 (2008)ADSCrossRefGoogle Scholar
  7. 7.
    Dwarakanadha Reddy, Y., Reddy, B.K., Sreekantha Reddy, D., Reddy, D.R.: J. Spectrochim. Acta Part. A70, 934 (2008)ADSCrossRefGoogle Scholar
  8. 8.
    Doumi, B., Mokaddem, A., Temimi, L., Beldjoudi, N., Elkeurti, M., Dahmane, F., Sayede, A., Tadjer, A., Ishak-Boushaki, M.: Eur Phys J B. 88(4), 93 (2015)ADSCrossRefGoogle Scholar
  9. 9.
    Huang, Y., Jie, W., Zhou, Y., Zha, G.: J.Mater. Sci.Technol. 30(3), 234–238 (2014)CrossRefGoogle Scholar
  10. 10.
    Yahi, H., Meddour, A.: J. Magn. Magn. Mater. 401, 116 (2016)ADSCrossRefGoogle Scholar
  11. 11.
    Noor, N.A., Alay-e-Abbas, S.M., Sohaib, M.U., GhulamAbbas, S.M., Shaukat, A.: J. Magn. Magn. Mater. 374, 164 (2015)ADSCrossRefGoogle Scholar
  12. 12.
    Saini, H.S., Singh, M., Reshak, A., Kashyap, M.: J. Magn. Magn. Mater. 331, 1 (2013)ADSCrossRefGoogle Scholar
  13. 13.
    Sajjad, M., Manzoor, S., Zhang, H.X., Noor, N.A., Alay-e-Abbas, S.M., Khenata, A.R.: J. Magn. Magn. Mater. 379, 63 (2015)ADSCrossRefGoogle Scholar
  14. 14.
    Gous, M.H., Meddour, A., Bourouis, C.J.: Supercond. Nov. Magn. (2016)Google Scholar
  15. 15.
    Alay-e-Abbas, S.M., Wong, K.M., Noor, N.A., Shaukat, A., Lei, Y.: Solid State Sci. 14, 1525–1535 (2012)ADSCrossRefGoogle Scholar
  16. 16.
    Jun, L., Xiao-Lan, Y., Wei, K.: Solid State Commun. 242, 11 (2016)ADSCrossRefGoogle Scholar
  17. 17.
    Choutri, B., Ghebouli, M.A., Ghebouli, B., Bouarissa, N., Uçgun, E., Ocak, H.Y.: Mater. Chem. Phys. 148, 1000–1007 (2014)CrossRefGoogle Scholar
  18. 18.
    Rao, R.P.: J. Mater. Sci. 5, 3357 (1986)ADSCrossRefGoogle Scholar
  19. 19.
    Versluys, J., Poelman, D., Wanters, R.L., Meirhaeghe, V.: Phys. Condens. Matter. 13, 5709 (2001)ADSCrossRefGoogle Scholar
  20. 20.
    Kravtsova, A.N., Stekhin, I.E., Soldatov, A.V.: Phys. Rev. 69, 134109 (2004)CrossRefGoogle Scholar
  21. 21.
    Hakamata, S., Ehara, Kominami, H., Nakanishi, Y., Hatanaka, Y.: Appl. Surf. Sci. 244, 469 (2005)ADSCrossRefGoogle Scholar
  22. 22.
    Perdew, J.P., Burke, S., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  23. 23.
    Hohenberg, P., Kohn, W.: Phys. Rev. B. 136, 864 (1964)ADSCrossRefGoogle Scholar
  24. 24.
    Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2K. An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties. Vienna Universitat, Austria (2014)Google Scholar
  25. 25.
    Tran, F., Blaha, P.: Phys. Rev. Lett. 226401, 102 (2009)Google Scholar
  26. 26.
    Singh, D.J.: Phys. Rev. B. 82, 205102 (2010)ADSCrossRefGoogle Scholar
  27. 27.
    Sajjad, M., Zhang, H.X., Noor, N.A., Alay-e-Abbas, S.M., Shaukat, A., Mahmood, Q.: J. Magn. Magn. Mater. 343, 177 (2013)ADSCrossRefGoogle Scholar
  28. 28.
    Monkhorst, H.J., Pack, J.D.: Phys. Rev. B. 13, 5188 (1976)ADSMathSciNetCrossRefGoogle Scholar
  29. 29.
    Pack, J.D., Monkhorst, H.J.: Phys. Rev. B. 16, 1748 (1977)ADSCrossRefGoogle Scholar
  30. 30.
    Muranghan, F.D.: Proc. Natl. Acad. Sci. U. S. A. 30, 244 (1944)ADSCrossRefGoogle Scholar
  31. 31.
    Luo, H., Greene, R.G., Ghandehari, K., Li, T., Ruoff, A.L.: Phys. Rev. B. 50, 16232 (1994)ADSCrossRefGoogle Scholar
  32. 32.
    Charifi, Z., Baaziz, H., El Haj Hassan, F., Bouarissa, N.: J. Phys. Condens. Matter. 17, 4083 (2005)ADSCrossRefGoogle Scholar
  33. 33.
    Gaj, J.A., Planel, R., Fishman, G.: Solid State Commun. 29, 861 (1984)Google Scholar
  34. 34.
    Guo, S.D., Liu, B.-G.: Euro Phys. Lett. 93, 47006 (2011)ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratoire de Physique des MatériauxGuelmaAlgeria

Personalised recommendations