Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
A.C. Switendick, Solid State Comm. 8: 1463 (1970).
A.C. Switendick, Z. Phys. Chem. Wiesbaden 117: 89 (1979).
P. Jena, F.Y. Fradin, D.E. Ellis, Phys. Rev. B 20: 3543 (1979).
D.A. Papaconstantopoulos, B.M. Klein, J.S. Faulkner and L.L. Boyer, Phys. Rev. B 18: 2784 (1978).
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).
C.A. Sholl and P.V. Smith, J. Phys. F: Metal Phys. 10: 11 (1980).
J.P. Bugeat and E. Ligeon, Phys. Lett. A 71: 93 (1979).
J.L. Beeby, Proc. Roy. Soc. London A 302: 113 (1967).
H. Katayama, K. Terakura and J.Kanamori, Solid State Comm. 29: 31 (1979).
J. Kanamori, Proceedings JIMIS 2, Hydrogen in Metals 33 (1980).
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).
P.H. Dederichs in Electronic Structure and Phonon Properties in Dilute and Concentrated Metal Hydrides, Orsay (1980).
J.E. Inglesfield, J. Phys. F:Metal Phys. 11: L 287 (1981).
C. Demangeat, M.A. Khan and J.C. Parlebas, J.M.M.M. 15–18: 1275 (1980).
M.A. Khan, J.C. Parlebas and C. Demangeat, Phil. Mag. B 42: 111 (1980).
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).
C. Demangeat and J.C. Parlebas in: 9th Int. Symp. on Elec. Struc. and Alloys, P. Ziesche ed., Gaussig, 43 (1979).
J.C. Parlebas, C. Demangeat and M.C. Cadeville, J. Appl. Phys. 50: 7545 (1979).
C. Demangeat, M.A. Khan and J.C. Parlebas, J.M.M.M. 15–18: 885 (1980).
S. Dietrich and H. Wagner, Z. Phys. B36: 121 (1979).
J. Völkl, G. Wollenweber, K.H. Klatt and G. Alefeld, Z. Naturforsch. A 26: 922 (1971).
P.H. Dederichs and J. Deutz in: Continuum Models of Discrete Systems, University of Waterloo Press, 329 (1980).
J. Khalifeh, G. Moraitis and C. Demangeat, poster session of this conference.
K. Masuda and J. Mori, J. Physique 37: 569 (1976).
C. Demangeat, M.A. Khan, G. Moraitis and J.C. Parlebas, J. Physique 41: 1001 (1980).
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).
G. Moraitis and C. Demangeat, Phys. Lett. A 83: 460 (1981).
J. Khalifeh and C. Demangeat, to be published.
J. Khalifeh, D. Sc. Thesis, Strasbourg (1982) unpublished.
J.S. Faulkner, Phys. Rev. B 13: 2391 (1976).
H.B. Michaelson, J. Appl. Phys. 48: 4729 (1977).
C.D. Gelatt Jr, H. Ehrenreich and J.A. Weiss, Phys. Rev. B 17: 1940 (1978).
M.I. Darby, G.R. Evans and M.N. Read, J. Phys. F: Metal Phys. 11: 1023 (1981).
U. Mizutani, T.B. Massalski and J. Bevk, J. Phys. F: Metal Phys. 6: 1 (1976).
H. Frieske and E. Wicke, Ber. Bunsenges, Phys. Chem. 77: 48 (1973).
M. Natta and G. Toulouse, Phys. Lett. A 24: 205 (1967).
R. Speiser and J.W. Spretnak, Trans. Am. Soc. Metals 47: 493 (1955).
G. Boureau and J. Campserveux, Phil. Mag. 36: 9 (1977).
G. Boureau, J. Phys. Chem. Sol. 42: 743 (1981).
V. Heine in: Solid State Phys., Academic Press 35: 92 (1980).
V.K. Tewary, Adv. Phys. 22: 757 (1973).
G. Moraitis and C. Demangeat in Proceedings of Physics of Transition Metals 1980, Inst. Phys. Conf. Ser. 55: 583 (1981).
J. Khalifeh, G. Moraitis and C. Demangeat, J. Physique: 43: 165 (1982).
J. Khalifeh, G. Moraitis and C. Demangeat, J. Less Common Metals, under press.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1983 Plenum Press, New York
About this chapter
Cite this chapter
Khan, M.A., Parlebas, J.C., Demangeat, C. (1983). A Simple Tight Binding Description of the Electronic Structure of a Single and a Pair of Hydrogen Atoms in fcc Transition Metals. In: Jena, P., Satterthwaite, C.B. (eds) Electronic Structure and Properties of Hydrogen in Metals. NATO Conference Series, vol 6. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-7630-9_38
Download citation
DOI: https://doi.org/10.1007/978-1-4684-7630-9_38
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-7632-3
Online ISBN: 978-1-4684-7630-9
eBook Packages: Springer Book Archive