ELECTRONIC-STRUCTURE AND TOTAL ENERGY CALCULATIONS FOR TRANSITION-METAL HYDRIDES

The self-consistent electronic energy band structure of palladium and nickel hydrides and titanium dihydride have been calculated. For comparison the band structure and total energy of palladium dihydride was also calculated. The first two exhibit a minimum in the total energy curve as a function of lattice constant and in fact show an exothermic heat of formation. Palladium dihydride is repulsive and unbound. For titanium dihydride a minimum in the total energy vs. lattice constant is also observed. This minimum and its value were found to be a sensitive function of the core approximation utilized. A significant improvement over previous results for the heat of formation for the Ti-H system was obtained.