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Tight-binding study of the electronic structure of Pd and Pt overlayers on W (011). The role of s electrons

✍ Scribed by Štěpán Pick; Peter Mikušík

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
356 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic structures of Pd and Pt epitaxial monolayers on a W (0 I1 ) surface are studied within a self-consistent tightbinding scheme. The effective Pd (Pt) d-band filling found experimentally as well as in theoretical studies for similar systems is reproduced without the necessity of introducing any essential charge transfer. The phenomenon is related to the low-density tail in the local density of states at the Fermi level. The latter effect cannot be described satisfactorily without the inclusion of s electrons into the model. For the Nb and Ta substrates similar conclusions are reached. The attempt to predict the core-level shifts from the corresponding d-electron potential changes yields results that vary from good to unsatisfactory.

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Tight-binding study of the electronic st
Tight-binding study of the electronic structure of Pd and Pt epitaxial overlayers on hcp transition metal surfaces
✍ Peter Mikušík; Štěpán Pick 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 356 KB

The electronic structures of Pd and Pt epitaxiai monolayers on Re and Ru (000 1) surfaces are studied within a self-consistent semi-empirical scheme. To this purpose an s-d-electron tight-binding Hamiltonian is treated by the recursion method. The overlayer d bands are shifted to higher binding ener