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First-principle calculation of MgH2 and LiH for hydrogen storage

First-principles calculation has been performed on the simple hydrides LiH and MgH2
using the full-potential linearized augmented waves (FP-LAPW). The electronic structure and
structural stability are studied. The formation energy has been investigated on these promising
candidates for hydrogen storage applications. Our calculated results generally are in good
agreement with experimental data. The differences were discussed in this paper.


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