Magnetic effects of interstitial hydrogen in nickel

Hydrogen storage in materials is among the most relevant fields when thinking about energy conversion and storage. In this work we present a study that responds to a couple of questions concerning induced electronic changes that H produces in ferromagnetic nickel (Ni) host. We calculate and explain the change of magnetic properties of Ni with different concentrations of H. Density functional theory calculations (DFT) were performed for super-cells of fcc Ni with interstitial H in octahedral sites at different concentrations. In order to physically explain the effect of magnetization diminishing as the hydrogen concentration increases, we propose a simple Stoner type of model to describe the influence of the H impurity on the magnetic properties of Ni. The exchange splitting reduction, as shown in first principles calculations, is clearly explained within this physical model. Using a paramagnetic Ni fcc band with variable number of electrons and a Stoner model allow us to obtain the correct trend for the magnetic moment of the system as a function of the H concentration. (C) 2016 Elsevier B.V. All rights reserved.