𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.

✦ 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.


📜 SIMILAR VOLUMES


Electronic structure calculations of vac
✍ F. Willaime; A. Satta; M. Nastar; O. Le Bacq 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 271 KB 👁 2 views

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

Periodic effects in catalysis: The relat
✍ Suzanne Harris; Russell R. Chianelli 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 313 KB

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