J. Phys. I France
Volume 2, Numéro 1, January 1992
Page(s) 121 - 133
DOI: 10.1051/jp1:1992128
J. Phys. I France 2 (1992) 121-133

Surface, interface and bulk electronic structure of some Pd-Ti systems by a tight-binding method

S. Pick and P. Mikusik

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Dolejskova 3, 182 23 Prague 8, Czechoslovakia

(Received 17 June 1991, revised 19 August 1991, accepted 13 September 1991)

Properties of the bulk and (111) surface of the Pd 3Ti alloy and some related Ti-Pd systems are studied by using a simple LCAO model. The sign and magnitude of core level shifts (CLS) at particular atoms are correlated with initial state effects. Considerable positive CLS are predicted for the surface and especially for the bulk Ti and Pd atoms, respectively, in the Pd 3Ti phase. Origin of these CLS as well as their relation to experimental findings are discussed. Local densities of electronic states are also presented. An attempt to draw some general conclusions concerning other bimetallic systems with split d-bands is made.

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