Abstract
The electronic structures of RENi 5 (RE=La, Ce, Pr, Nd) and their hydrides were investigated by the SCC-DV-X α (Self-Consistent-Charge Discrete Variational X α ) method. The results show that the stabilities of RENi 5 hydrides are related to the charge transferred to the hydrogen atom, and decrease with increase of the transferred charge. There is a strong orbital interaction between the 3d orbit in the Ni atom and the 4f orbit in the RE atom, which is weakened when the hydride is formed. The equilibrium plateau pressure of RENi 5 rises with lowering of the Fermi energy of the hydride.
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