Final rept. 31 Oct 76-1 Nov 77,
CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF PHYSICS
Pagination or Media Count:
A practical scheme for the calculation of interface energies has been developed. It combines the theory of generalized Wannier functions, the generalized recursion method for calculating local densities of states and electronic density, and the local density functional theory. As a first application of this method we are calculating the stacking fault energy of nickel using tight binding type Wannier functions for the d-electrons and ignoring the effect of the s-electrons. The d band degeneracy is fully taken into account. The method also allows one to handle charge transfer effects a stacking fault perturbation potential is included and calculated quasi-self-consistently. Comparison is made between the moment scheme, the non-self-consistent scheme and the self-consistent scheme. We find that the self-consistent scheme affects very little the stacking fault energy compared with the non-self-consistent scheme.
- Metallurgy and Metallography
- Numerical Mathematics
- Atomic and Molecular Physics and Spectroscopy