Charge transfer in α-palladium hydrides

A simple tight binding approximation is used to describe the electronic structure of a single hydrogen impurity in α-palladium hydrides. The position of the hydrogen bound state, below the bottom of the sp bands of pure palladium. depends on the value of the intra-atomic Coulomb correlation U λ 88 on the hydrogen site λ. Charge transfer from metal to metalloid is shown to decrease when U λ 88 is increased.