Coordination Dependence of Hyperfine Fields of 5sp Impurities on Ni Surfaces

TL;DR

This study uses first-principles calculations to analyze how the magnetic hyperfine fields of 5sp impurities on Ni surfaces depend on local atomic coordination, revealing impurity-specific behaviors linked to surface symmetry and hybridization.

Contribution

It provides a detailed first-principles analysis of the coordination dependence of hyperfine fields for 5sp impurities on Ni surfaces, explaining the effects through hybridization and symmetry considerations.

Findings

Hyperfine fields strongly depend on local coordination.

Different impurities exhibit unique hyperfine field behaviors.

Results align with recent experimental observations.

Abstract

We present first-principles calculations of the magnetic hyperfine fields H of 5sp impurities on the (001), (111), and (110) surfaces of Ni. We examine the dependence of H on the coordination number by placing the impurity in the surfaces, on top of them at the adatom positions, and in the bulk. We find a strong coordination dependence of H, different and characteristic for each impurity. The behavior is explained in terms of the on-site s-p hybridization as the symmetry is reduced at the surface. Our results are in agreement with recent experimental findings.