Magnetism and Electronic Structure Calculations of Pd-TM Alloys and Hydrogen Systems

Abstract

The electronic and magnetic properties of Pd-TM (Fe, Co, and, Ni) alloys and their hydrides have been studied using first-principles calculations by Korringa-Kohn-Rostoke Coherent potential approximation (KKR-CPA) Green’s function method with density functional theory (DFT). The nature and the concentrations of the alloying elements and hydrogen have been examined. In addition, the magnetic properties associated with the density of states and the Fermi level in Pd-TM alloys and their hydrides are discussed. In particular, we find that the minority spin density of nickel (3d) has a sharp peak near the Fermi level. In the case of Fe and Co, the sharp peak exists above the Fermi level and this difference affects the spin polarization.