The group dependence, i.e., the variation with the number of d valence electrons, of vacancy parameters in transition metals with the body-centered cubic (bcc) structure is investigated via a combination of electronic structure calculation techniques. A semiempirical tight-binding d-band approach is
Effects of assumed electronic configuration on the electronic band calculations of second series transition metals
✍ Scribed by D. Ajò; M. Casarin; G. Granozzi; E. Tondello
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 212 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Preliminary results on non-relativistic APW band-structure calculations on cubic transition metals of the secxmd series are reported to ïnvestïgate the effects of the electronic contïxuraticn assumed in constructïng the muf!Zm-tin crystal potential These effects are shown to be Iess relevant in l dxe second series wîth respect to the first one.
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The basis for periodic effects in the catalytic activity of transition-metal sulfides is not understood. In this paper the results of SCF Xol calculations on cluster models of transition-metal sulfides are used to identify electronic factors related to catalytic activity. Calculated quantities are c