Electronic structure of dilute hydrogen in palladium

Abstract

The electronic structure of a dilute impurity of hydrogen in palladium is described in a tight-binding model built from a Slater–Koster fit to a first-principles band structure for the host and a set of extra orbitals for the impurity, taking into account the atomic displacements around the defect. We introduce an extended impurity potential to satisfy Friedel's rule. Our result is essentially characterized by a virtual bound state at the bottom of the host d bands in accord with the photoemission experiments.