Year: 1988
Type: article
Abstract: A microscopic theory of a single hydrogen centre embedded in a Niobium crystal lattice is given. The electronic structure is investigated on the basis of a special energy difference procedure developed by Wahl et al. This procedure, here applied in its lowest approximation, yields the change in the electronic energy and electronic density distribution due to the embedded hydrogen atom. From these quantities, the dipole force tensor, the displacement of the ions close to the interstitial (nearest and next nearest neighbours) and the heat of solution are calculated. The computed results show good agreement with experimental data.
Source: Zeitschrift für Naturforschung A
Authors: K. Hau, P. Frodl, F. Sommer, F. Wahl
Institution: University of Tübingen
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,712
OpenAlex ID: W2046345803