Influence of Hydrogenation on Electronic and Magnetic Properties of PrNi: A First Principles Study

Electronic and magnetic properties of PrNi and PrNi–H have been investigated by using first principles approach. Calculations are performed using full potential linearized augmented plane wave plus local orbitals method including spin-polarization within the frame work of density functional theory. The electronic exchange–correlation energy is described by generalized gradient approximation. The ground state of both the compounds is base-centered orthorhombic CrB structure. The hydrogen stored in PrNi, i.e., PrNi–H has been studied to analyze the effective changes in magnetic moments and electronic structures in comparison with PrNi. The total cell energy of the hydrogenated PrNi compound has been found to be lower than in PrNi compound. The decrease in the cell energy shows more stability of the hydrogenated PrNi at ambient conditions. The values for total and local magnetic moments decrease on hydrogen insertion in PrNi. A comparative study of the projected density of states in both the compounds has also been presented. Both the compounds are found metallic in nature.