Self-consistent pseudopotential calculation of the electronic structure of PdH andPd4H

The electronic structure of PdH and ${\mathrm{Pd}}_4$H is studied in detail with a fully self-consistent pseudopotential approach using a mixed basis set. The band structure, density of states, angular-momentum-decomposed density of states, and charge densities are analyzed for both systems. Particular attention has been paid to the nature of the Pd—H bonding state and the effect of changing the hydrogen concentration as we go from PdH to ${\mathrm{Pd}}_4$H. Agreements with experimental data and previous calculations on PdH are very good. The essential physical nature of the hydride system is summarized in a simple conceptual picture which should be applicable to substoichiometric $\mathrm{Pd}{\mathrm{H}}_x$ and other hydrides for the prediction of Fermi-surface properties.