Abstract
Abstract The difference in the screening of a single hydrogen impurity in tetrahedral and octahedral sites of the palladium lattice is determined by augmenting the host metal orbitals, represented by APW's, with an extra localised orbital. The screening charge distribution is assumed to be of screened Coulomb form, and is determined self-consistently using the Friedel sum rule. The calculations indicate that the screening is more localised in the smaller tetrahedral site. The occupancy of the extra orbital is always found to exceed unity, indicating an anionic behaviour for the hydrogen, but it is smaller for the tetrahedral site, where the host electron density is larger, suggesting that a compensation effect operates. The changes in the density of states are in qualitative agreement with other calculations, but it is found that the change at the Fermi level depends sensitively on the screening.
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