Abstract
Abstract The extended-charge single-site muffin tin (MT) Green's function method is used to study the effects of dilute amounts of hydrogen at octahedral or tetrahedral sites in f.c.c. palladium or hydrogen vacancies in PdH. The impurity calculations use the results of self-consistent MT augmented plane wave (APW) energy band calculations for the host lattice which is palladium with empty octahedral and tetrahedral MTs or PdH. Calculated impurity charge and state densities are compared with previous work and experiment and with the present APW results for the stoichiometric monohydrides and dihydrides. Results for impurity residual resistivities, Knight shifts and spin-lattice relaxation rates are also presented and are shown to compare favorably with experiment. Similarities between our results for the isolated octahedral hydrogen impurity in palladium and hydrogen in stoichiometric PdH emphasize the “local” nature of hydrogen in palladium.
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