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First Principles Calculations and Experiments to Determine the Hydrogenation Pr...

Density Functional Theory (DFT) calculations were performed. They were firstly implemented to optimize the structure and refine the stoichiometry of the only ternary compound, CuLi0.08Mg1.92 of the Cu-Li-Mg system. Furthermore using DFT, several possible structures of CuMg2Hx were optimized. Since most of the hydrides are cubic structures or can be considered as distortions of a cubic structure, we have started...