A Simple Tight Binding Description of the Electronic Structure of a Single and a Pair of Hydrogen Atoms in fcc Transition Metals

  • M. A. Khan
  • J. C. Parlebas
  • C. Demangeat
Part of the NATO Conference Series book series (NATOCS, volume 6)


The electronic structure of an Hydrogen impurity embedded in a face centred cubic transition metal is obtained by a generalized tight binding Slater-Koster fit to the first principles band structure for the host, combined with one s orbital for the isolated impurity atom. Matrix elements of the perturbing potential up to the first nearest neighbours of the interstitial are explicitely taken into account. The hopping integrals between the Hydrogen and the metallic sites are deduced from ab initio calculation of the corresponding hydride. The intrasite matrix elements are given in terms of the local Coulomb correlation U on the Hydrogen site and are adjusted with the help of Friedel’s screening rule. Nearest neighbours and next nearest neighbors pairs of Hydrogen atoms in α-Palladium hydrides are shown to be forbidden. Elements of an estimation of elastic binding energy are also presented.


Tight Binding Electronic Binding Energy Hydrogen Impurity Metallic Site Solid State Comm 
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  1. 1.
    A.C. Switendick, Solid State Comm. 8: 1463 (1970).ADSCrossRefGoogle Scholar
  2. 2.
    A.C. Switendick, Z. Phys. Chem. Wiesbaden 117: 89 (1979).Google Scholar
  3. 3.
    P. Jena, F.Y. Fradin, D.E. Ellis, Phys. Rev. B 20: 3543 (1979).ADSCrossRefGoogle Scholar
  4. 4.
    D.A. Papaconstantopoulos, B.M. Klein, J.S. Faulkner and L.L. Boyer, Phys. Rev. B 18: 2784 (1978).ADSCrossRefGoogle Scholar
  5. 5.
    A.J. Pindor and W. Temmerman in Workshop on Hydrogen in Metals: problems related to the impurity and to non-stoichiometric compounds, CECAM, Orsay (1981).Google Scholar
  6. 6.
    C.A. Sholl and P.V. Smith, J. Phys. F: Metal Phys. 10: 11 (1980).CrossRefGoogle Scholar
  7. 7.
    J.P. Bugeat and E. Ligeon, Phys. Lett. A 71: 93 (1979).ADSCrossRefGoogle Scholar
  8. 8.
    J.L. Beeby, Proc. Roy. Soc. London A 302: 113 (1967).ADSCrossRefGoogle Scholar
  9. 9.
    H. Katayama, K. Terakura and J.Kanamori, Solid State Comm. 29: 31 (1979).CrossRefGoogle Scholar
  10. 10.
    J. Kanamori, Proceedings JIMIS 2, Hydrogen in Metals 33 (1980).Google Scholar
  11. 11.
    M. Yussouff and R. Zeller in: Recent Developments in Condensed Matter Physics, J.T. Devreese, L.F. Lemmens, V.E. Van Doren and J. Van Royen, Plenum, New-York 3: 135 (1981).Google Scholar
  12. 12.
    P.H. Dederichs in Electronic Structure and Phonon Properties in Dilute and Concentrated Metal Hydrides, Orsay (1980).Google Scholar
  13. 13.
    J.E. Inglesfield, J. Phys. F:Metal Phys. 11: L 287 (1981).CrossRefGoogle Scholar
  14. 14.
    C. Demangeat, M.A. Khan and J.C. Parlebas, J.M.M.M. 15–18: 1275 (1980).Google Scholar
  15. 15.
    M.A. Khan, J.C. Parlebas and C. Demangeat, Phil. Mag. B 42: 111 (1980).CrossRefGoogle Scholar
  16. 16.
    M.A. Khan, G. Moraitis, J.C. Parlebas and C. Demangeat in: 11th Int. Symp. on Elec. Struc. of Metals and Alloys, P. Ziesche, Gaussig, 50 (1981).Google Scholar
  17. 17.
    C. Demangeat and J.C. Parlebas in: 9th Int. Symp. on Elec. Struc. and Alloys, P. Ziesche ed., Gaussig, 43 (1979).Google Scholar
  18. 18.
    J.C. Parlebas, C. Demangeat and M.C. Cadeville, J. Appl. Phys. 50: 7545 (1979).ADSCrossRefGoogle Scholar
  19. 19.
    C. Demangeat, M.A. Khan and J.C. Parlebas, J.M.M.M. 15–18: 885 (1980).Google Scholar
  20. 20.
    S. Dietrich and H. Wagner, Z. Phys. B36: 121 (1979).Google Scholar
  21. 21.
    J. Völkl, G. Wollenweber, K.H. Klatt and G. Alefeld, Z. Naturforsch. A 26: 922 (1971).ADSGoogle Scholar
  22. 22.
    P.H. Dederichs and J. Deutz in: Continuum Models of Discrete Systems, University of Waterloo Press, 329 (1980).Google Scholar
  23. 23.
    J. Khalifeh, G. Moraitis and C. Demangeat, poster session of this conference.Google Scholar
  24. 24.
    K. Masuda and J. Mori, J. Physique 37: 569 (1976).CrossRefGoogle Scholar
  25. 25.
    C. Demangeat, M.A. Khan, G. Moraitis and J.C. Parlebas, J. Physique 41: 1001 (1980).CrossRefGoogle Scholar
  26. 26.
    C. Demangeat, M.A. Khan, G. Moraitis and J.C. Parlebas in: Recent Developments in Condensed Matter Physics, J.T.Devreese, L.F. Lemmens, V.E. Van Doren and J. Van Royen, Plenum, New-York 4: 365 (1981).Google Scholar
  27. 27.
    G. Moraitis and C. Demangeat, Phys. Lett. A 83: 460 (1981).ADSCrossRefGoogle Scholar
  28. 28.
    J. Khalifeh and C. Demangeat, to be published.Google Scholar
  29. 29.
    J. Khalifeh, D. Sc. Thesis, Strasbourg (1982) unpublished.Google Scholar
  30. 30.
    J.S. Faulkner, Phys. Rev. B 13: 2391 (1976).ADSCrossRefGoogle Scholar
  31. 31.
    H.B. Michaelson, J. Appl. Phys. 48: 4729 (1977).ADSCrossRefGoogle Scholar
  32. 32.
    C.D. Gelatt Jr, H. Ehrenreich and J.A. Weiss, Phys. Rev. B 17: 1940 (1978).ADSCrossRefGoogle Scholar
  33. 33.
    M.I. Darby, G.R. Evans and M.N. Read, J. Phys. F: Metal Phys. 11: 1023 (1981).ADSCrossRefGoogle Scholar
  34. 34.
    U. Mizutani, T.B. Massalski and J. Bevk, J. Phys. F: Metal Phys. 6: 1 (1976).ADSCrossRefGoogle Scholar
  35. 35.
    H. Frieske and E. Wicke, Ber. Bunsenges, Phys. Chem. 77: 48 (1973).Google Scholar
  36. 36.
    M. Natta and G. Toulouse, Phys. Lett. A 24: 205 (1967).ADSCrossRefGoogle Scholar
  37. 37.
    R. Speiser and J.W. Spretnak, Trans. Am. Soc. Metals 47: 493 (1955).Google Scholar
  38. 38.
    G. Boureau and J. Campserveux, Phil. Mag. 36: 9 (1977).ADSCrossRefGoogle Scholar
  39. 39.
    G. Boureau, J. Phys. Chem. Sol. 42: 743 (1981).CrossRefGoogle Scholar
  40. 40.
    V. Heine in: Solid State Phys., Academic Press 35: 92 (1980).Google Scholar
  41. 41.
    V.K. Tewary, Adv. Phys. 22: 757 (1973).ADSCrossRefGoogle Scholar
  42. 42.
    G. Moraitis and C. Demangeat in Proceedings of Physics of Transition Metals 1980, Inst. Phys. Conf. Ser. 55: 583 (1981).Google Scholar
  43. 43.
    J. Khalifeh, G. Moraitis and C. Demangeat, J. Physique: 43: 165 (1982).CrossRefGoogle Scholar
  44. 44.
    J. Khalifeh, G. Moraitis and C. Demangeat, J. Less Common Metals, under press.Google Scholar

Copyright information

© Plenum Press, New York 1983

Authors and Affiliations

  • M. A. Khan
    • 1
  • J. C. Parlebas
    • 1
  • C. Demangeat
    • 1
  1. 1.L.M.S.E.S. (LA CNRS 306) — Université Louis PasteurStrasbourg CedexFrance

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