Self-consistent screening of hydrogen in zirconium

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Abstract
The screening of a single interstitial hydrogen atom in zirconium is treated using the Anderson model with the host valence electrons represented by the plane wave parts of augmented plane waves in the interstitial regions. The perturbing potential is assumed to be of screened Coulomb form and the screening parameters are determined self-consistently by applying the Friedel sum rule. The perturbed total densities of states are calculated for both tetrahedral and octahedral interstitial sites and show the presence of a virtual bound state at the bottom of the band. The screening parameters for the octahedral and tetrahedral sites are found to be the same, having a value 1.40 au. The tetrahedral site is energetically favoured by the hydrogen.