Electronic Structure of a Single Hydrogen Centre in Magnesium Crystals

R. Duscher, J. K. Maichle
1985 Zeitschrift fur Naturforschung A-A Journal of Physical Sciences  
In the present work, the problem "hydrogen storage in metals" is treated with the aid of the so-called New Tamm-Dancoff (NTD) procedure. We employ this method in lowest approximation for the evaluation of the electronic energy difference eigenvalue between a metal crystal with and without hydrogen centre. As an example we use Magnesium with hexagonal structure. For this system we calculate the difference eigenvalue with dependence on the displacement of the nearest neighbours and next nearest
more » ... ighbours of the hydrogen centre, respectively. Finally we calculate the radial electron density distribution in the environment of the proton.
doi:10.1515/zna-1985-0501 fatcat:xnqba4lf2zgnxhtcq3klanm6pq