Electronic structure and 89Y spin-lattice relaxation for YH2

First principles electronic structure calculations have been performed for YH2. From the wave functions and densities of states the various hyperfine interactions necessary for an evaluation of the 89Y spin-lattice relaxation rates are derived. Very good agreement between the calculated and experimental values is obtained. The bonding properties of this compound are discussed on the basis of local partial densities of states and electron density plots.