Advertisement

Journal of Superconductivity and Novel Magnetism

, Volume 29, Issue 9, pp 2381–2386 | Cite as

Half-Metallic Ferromagnetism in Li6VCl8, Li6MnCl8, Li6CoCl8 and Li6FeCl8 from First Principles

  • Saadi Berri
Original Paper

Abstract

Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Li6XCl8 (X = V, Mn, Co and Fe) Suzuki-type compounds. Features such as the lattice constant and the bulk modulus and its pressure derivative are reported. The Li6XCl8 (X = V, Mn, Co and Fe) Suzuki-type compounds show half-metallic ferromagnetism with total magnetic moments (M tot) of 3, 5, 3, and 4 μ B per formula unit, respectively. The half metallicity is originated by the hybridization of TM-d states with Cl-p states. The analysis of charge density contours leads us to conclude that the bonding character in these compounds is a mixture between covalent and ionic natures. The half-metallic nature and complete 100 % spin polarization show that the new compounds have a potential application in spintronic devices.

Keywords

Density functional theory FP-LAPW Magnetic properties Half metallic 

References

  1. 1.
    Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., von Molnar, S., Roukes, M.L., Chtchelkanova, Treges: Science 294, 1488 (2001)ADSCrossRefGoogle Scholar
  2. 2.
    de Groot, R.A., Mueller, F.M., van Engen, P.G., Bus-chow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  3. 3.
    Chan, T.S., Liu, R.S., Guo, G.Y., Hu, S.F., Lin, J.G., Chen, J.M., Chang, C.R.: Solid State Commun. 133, 265 (2005)ADSCrossRefGoogle Scholar
  4. 4.
    Wu, H.: 64, 125126 (2001)Google Scholar
  5. 5.
    Jeng, H.T., Guo, G.Y.: Phys. Rev. B 67, 1 (2003)CrossRefGoogle Scholar
  6. 6.
    Kato, H., Okuda, T., Okimoto, Y., Tomioka, Y., Oikawa, Y., Kamiyama, K., Tokura, Y.T.: Phys. Rev. B 69, 184412 (2004)ADSCrossRefGoogle Scholar
  7. 7.
    Solovyev, I.V.: J. Magn. Magn. Mater. 268, 194 (2004)Google Scholar
  8. 8.
    Song, W., Wang, J., Wu, Z.: Chem. Phys. Lett. 482, 246 (2009)ADSCrossRefGoogle Scholar
  9. 9.
    Wang, J., Wang, J., Wu, Z.: Chem. Phys. Lett. 501, 324 (2011)ADSCrossRefGoogle Scholar
  10. 10.
    Yousif, S.E.A., Yassin, O.A.: J. Alloys Compd. 506, 456 (2010)Google Scholar
  11. 11.
    Bannikov, V.V., Shein, I.R., Kozhevnikov, V.L., Ivanovsky, A.L.J.: Struct. Chem. 49, 781 (2008)CrossRefGoogle Scholar
  12. 12.
    Berri, S.: J. Magn. Magn. Mater. 385, 124–128 (2015)Google Scholar
  13. 13.
    Kusakabe, K., Geshi, M., Tsukamoto, H., Suzuki, N.: J. Phys.: Condens. Matter 16, 5639 (2004)ADSGoogle Scholar
  14. 14.
    Volnianska, O., Jakubas, P., Bogus Lawski, P.: J. Alloys Compd. 423, 191 (2006)CrossRefGoogle Scholar
  15. 15.
    Sieberer, M., Redinger, J., Khmelevskyi, S., Mohn, P.: Phys. Rev. B 73, 024404 (2006)ADSCrossRefGoogle Scholar
  16. 16.
    Gao, G.Y., et al.: Phys. Rev. B 75, 174442 (2007)Google Scholar
  17. 17.
    de Groot, R.A., Buschow, K.H.J.: J. Magn. Magn. Mater. 1377, 54–57 (1986)Google Scholar
  18. 18.
    Kulatov, E., Mazin, I.I.: J. Phys.: Condens. Matter 2, 343 (1990)ADSGoogle Scholar
  19. 19.
    Irkhin, V.Y., Katsnel’son, M.I.: Usp. Fiz. Nauk 164, 705 (1994). [Phys. Usp. 51 (1994) 659]CrossRefGoogle Scholar
  20. 20.
    Moodera, J.S., Mootoo, D.M.: J. Appl. Phys. 76, 6101 (1994)ADSCrossRefGoogle Scholar
  21. 21.
    Schwarz, K.: J. Phys. F16, L211 (1986)ADSCrossRefGoogle Scholar
  22. 22.
    Matar, S., Demazeau, G., Sticht, J., Eyert, V., Kűbler, J.: J. Phys. I(2), 315 (1992)Google Scholar
  23. 23.
    van Leuken, H., de Groot, R.A.: Phys. Rev. B 51, 7176 (1995)ADSCrossRefGoogle Scholar
  24. 24.
    Lewis, S.P., Allen, P.B., Sasaki, T.: Phys. Rev. B 55, 10253 (1997)ADSCrossRefGoogle Scholar
  25. 25.
    Pickett, W.E., Singh, D.J.: Phys. Rev. B 53, 1146 (1996)ADSCrossRefGoogle Scholar
  26. 26.
    Park, J.H., Vescovo, E., Kim, H.J., Kwon, C., Ramesh, R., Ventakesan, T.: Nature (London) 392, 6678 (1998)CrossRefGoogle Scholar
  27. 27.
    Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.B.: Comput.Phys. Commun. 59, 399 (1990)ADSCrossRefGoogle Scholar
  28. 28.
    Hohenberg, P., Kohn, W.: Phys. Rev. B 36, 864 (1964)MathSciNetCrossRefGoogle Scholar
  29. 29.
    Blaha, P., Schwarz, K., Medsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2K, an augmented plane wave local orbitals program for calculating crystal properties, Karlheinz Schwartz, Techn. Universitad, Wien, Austria (2001)Google Scholar
  30. 30.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  31. 31.
    Anisimov, V.I., Zaanen, J., Andersen, O.K.: Phys. Rev. B44, 943 (1991)ADSCrossRefGoogle Scholar
  32. 32.
    Saeed, Y., Nazir, S., Shaukat, A., Reshak, A.H.: J. Magn. Magn. Mater. 322, 3214–3222 (2010)ADSCrossRefGoogle Scholar
  33. 33.
    Kanoun, M.B., Reshak, A.H., Bouayed, N.K., Said, S.G.: J. Magn. Magn. Mater. 324, 1397–1405 (2012)ADSCrossRefGoogle Scholar
  34. 34.
    Saini, H.S., Singh, M., Reshak, A.H., Kashyap, M.K.: J. Magn. Magn. Mater. 331, 1–6 (2013)ADSCrossRefGoogle Scholar
  35. 35.
    Reshak, A.H., Azam, S., Alahmed, Z.A., Chyský, J.: J. Magn. Magn. Mater. 351, 98–103 (2014)ADSCrossRefGoogle Scholar
  36. 36.
    Reshak, A.H., Kamarudin, H., Alahmed, Z.A., Auluck, S., Chyský, J.: J. Magn. Magn. Mater. 361, 206–211 (2014)ADSCrossRefGoogle Scholar
  37. 37.
    Hanebali, L., Machej, T., Cros, C., Hagenmuller, P.: Mater. Res. Bull. 16, 887–901 (1981)CrossRefGoogle Scholar
  38. 38.
    Kanno, R., Takeda, Y., Takahashi, A., Yamamoto, O., Suyama, R., Koizumi, M.: J. Solid State Chem. 71, 189–195 (1987)ADSCrossRefGoogle Scholar
  39. 39.
    Riedel, E., Prick, D., Pfitzner, A., Lutz, H.D.: Zeitschrift fuer Anorganische und Allgemeine Chemie 619, 901–904 (1993)CrossRefGoogle Scholar
  40. 40.
    Murnaghan, F.D.: Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944)Google Scholar
  41. 41.
    Winkler, B., Chall, M., Pickar, C.J., Milman, V., White, J.: Acta Cryst. B 56, 22–26 (2000)CrossRefGoogle Scholar
  42. 42.
    Xu, Y.-Q., Liu, B.-G., Pettifor, D.G.: Phys. Rev. B 66, 184435 (2002)ADSCrossRefGoogle Scholar
  43. 43.
    Xie, W.-H., Xu, Y.-Q., Liu, B.-G., Pettifor, D.G.: Phys. Rev. Lett. 91, 037204 (2003)ADSCrossRefGoogle Scholar
  44. 44.
    Liu, B.-G.: Phys. Rev. B 67, 172411 (2003)Google Scholar
  45. 45.
    Porta, P., Valigi, M.: J. Sol. Stat. Chemi. 6, 344–347 (1973)ADSCrossRefGoogle Scholar
  46. 46.
    de Groot, R.A., Mueller, F.M., van Engen, P.G., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)ADSCrossRefGoogle Scholar
  47. 47.
    Liu, Y., Bose, S.K., Kudrnovský, J.: Phys. Rev. B 82, 094435 (2010)ADSCrossRefGoogle Scholar
  48. 48.
    Berri, S., Ibrir, M., Maouche, D., Attallah, M.: J. Magn. Magn. Mater. 371, 106–111 (2014)ADSCrossRefGoogle Scholar
  49. 49.
    Berri, S., Ibrir, M., Maouche, D., Attallah, M.: Comput. Condensed. Mater. 1, 26–31 (2014)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.Laboratory for Developing New Materials and their CharacterizationsUniversity Ferhat AbbasSetif 1Algeria

Personalised recommendations