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Journal of Superconductivity and Novel Magnetism

, Volume 25, Issue 6, pp 2025–2031 | Cite as

Stability Study of Mg and Al Doped and Co Doped ZnO Hydrides by Ab Initio Calculations

  • M. Abdellaoui
  • O. Mounkachi
  • A. El Kenz
  • M. Loulidi
  • A. Benyoussef
  • E. K. Hlil
Original Paper

Abstract

Electronic structure of ZnO:H i , (Zn,Mg)O:H i , (Zn,Al)O:H i , and (Zn,(Al,Mg))O:H i materials with hydrogen in interstitial sites are calculated versus Mg and Al doping content by using the Korringa–Kohn–Rostoker (KKR) method combined with Coherent Potential Approximation (CPA). Formation energy and decomposition temperature are evaluated as well and discussed in terms of the stability and hydrogen storage capacity of (Zn,Mg)O. In addition, detailed information about total and partial density of states (DOS) are highlighted and hybridization between atoms in ZnO:H i , (Zn,Mg)O:H i , and (Zn,(Al,Mg))O:H i is investigated. Here, the reduction of ZnO:H i and (Zn,Al)O:H i stability by the alloying of Mg element is asserted by the electronic structure analysis.

Keywords

First-principle calculations KKR-CPA Electronic structure ZnO Formation energy Hydrogen storage 

References

  1. 1.
    Cao, H., Xu, J.Y., Zhang, D.Z., Chang, S.H., Ho, S.T., Seeling, E.W., Liu, X., Chang, R.P.H.: Phys. Rev. Lett. 84, 5584 (2000) ADSCrossRefGoogle Scholar
  2. 2.
    Kang, I.-H., Kim, J.-H., Song, H.-J., Song, J.-I.: J. Korean Phys. Soc. 42, 281 (2003) Google Scholar
  3. 3.
    Oh, C., Lee, S.G., Park, C.-H., Yu, I., Hong, K.S.: J. Korean Phys. Soc. 43, 958 (2003) Google Scholar
  4. 4.
    Song, Y., Guo, Z.X., Yang, R.: Phys. Rev. B 69, 094205 (2004) ADSCrossRefGoogle Scholar
  5. 5.
    Yamagychi, M., Akiba, E.: In: Cahn, R.W., Haasen, P., Kramer, E.J. (eds.) Materials Science and Technology, vol. 3B, p. 333. VCH, New York (1994) Google Scholar
  6. 6.
    Bogdanovic, B., Bohmhammel, K., Christ, B., Reiser, A., Schlichte, K., Vehlen, R., Wolf, U.: J. Alloys Compd. 282, 84–92 (1999) CrossRefGoogle Scholar
  7. 7.
    Sandrock, G., Reilly, J.J., Graetz, J., Zhou, M.N., Johnson, J., Wegrzyn, J.: Appl. Phys. A 80, 687–690 (2005) ADSCrossRefGoogle Scholar
  8. 8.
    Graetz, J., Reilly, J.J., Kulleck, J.G., Bowman, R.C. Jr.: J. Alloys Compd. 446–447, 271–275 (2007) CrossRefGoogle Scholar
  9. 9.
    Brower, F.M., Matzek, N.E., Reigler, P.F., Rinn, H.W., Roberts, C.B., Schmidt, D.L., Snover, J.A., Terada, K.: J. Am. Chem. Soc. 98, 2450–2453 (1976) CrossRefGoogle Scholar
  10. 10.
    Orimo, S., Nakamori, Y., Kato, T., Brown, C., Jensen, C.M.: Appl. Phys. A 83, 5–8 (2006) ADSCrossRefGoogle Scholar
  11. 11.
    Van de Walle, C.G.: Phys. Rev. Lett. 85, 1012 (2000) ADSCrossRefGoogle Scholar
  12. 12.
    Janotti, A., Van de Walle, C.G.: Nat. Mater. 6, 44 (2007) ADSCrossRefGoogle Scholar
  13. 13.
    Pan, H., et al.: Nanotechnology 17, 2963–2967 (2006) ADSCrossRefGoogle Scholar
  14. 14.
    Shang, X., Bououdina, M., Guo, Z.X.: J. Alloys Compd. 349, 217 (2003) CrossRefGoogle Scholar
  15. 15.
    Pan, H., et al.: Nanotechnology 17, 2963–2967 (2006) ADSCrossRefGoogle Scholar
  16. 16.
    Charbonnier, J., de Rango, P., Fruchart, D., Miraglia, S., Pontonnier, L., Rivoirard, S., Skryabina, N., Vulliet, P.: J. Alloys Compd. 383, 205 (2004) CrossRefGoogle Scholar
  17. 17.
    Song, M.Y., Bobet, J.-L., Darriet, B.: J. Alloys Compd. 340, 256 (2002) CrossRefGoogle Scholar
  18. 18.
    Akai, H.: Phys. Rev. Lett. 81, 3002 (1998) ADSCrossRefGoogle Scholar
  19. 19.
    Vosko, S.H., Wilk, L., Nusair, M.: Can. J. Phys. 58, 1200 (1980) ADSCrossRefGoogle Scholar
  20. 20.
    Fukumura, T., Jin, Z., Ohtomo, A., Koinuma, H., Kawasaki, M.: Appl. Phys. Lett. 75, 3366 (1999) ADSCrossRefGoogle Scholar
  21. 21.
    Son, Y., Son, Z.X., Yang, R.: Phys. Rev. B 69, 094205 (2004) ADSCrossRefGoogle Scholar
  22. 22.
    Züttel, A.: Naturwissenschaften 91(4), 157–172 (2004). ISSN 0028-1042 ADSCrossRefGoogle Scholar
  23. 23.
    Jokela, S.J., McCluskey, M.D.: Physica B 401–402, 395–398 (2007) CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • M. Abdellaoui
    • 1
  • O. Mounkachi
    • 2
  • A. El Kenz
    • 1
  • M. Loulidi
    • 1
  • A. Benyoussef
    • 1
    • 2
  • E. K. Hlil
    • 3
  1. 1.Laboratoire de Magnétisme et de Physique des Hautes Energies, associé au CNRST (URAC 12), Département de physiqueFaculté des sciences, Université Mohammed V-AgdalRabatMorocco
  2. 2.Institute of Nanomaterials and NanotechnologiesMAScIRRabatMorocco
  3. 3.Institut NéelCNRS-UJFGrenoble cedex 9France

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