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First-Principles Calculation of Dehydrogenating Properties of MgH2-X(X=Si, Ge, Sn, Pb) Systems
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    Abstract:

    A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energy and electronic structure of magnesium hydride(MgH_2) alloyed by X(X=Si,Ge,Sn,Pb).Through calculations of the negative heat of fo

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