Magnetic susceptibility and Knight shift of PdHx

The electronic properties of the system PdHx have been calculated by means of the self-consistent relativistic KKR-CPA (Korringa-Kohn-Rostoker Coherent Potential Approximation) method of band structure calculations for disordered systems. Using a linear response formalism, the magnetic susceptibility and Knight shift of PdHx have been investigated thoroughly. The corresponding results are discussed in detail in comparison with experimental data. In particular, it is shown that for low H concentrations the H Knight shift is determined by a transferred negative contribution due to the high partial spin susceptibility of Pd.