Abstract
We have investigated the electronic structure of the new manganese hydride Mg 3MnH 7 by calculating ab initio the energy bands, density of states and the partial wave analysis of the density of states at each atomic site. We found that this hydride is an insulator with a large indirect energy gap of 2.56 eV. Partial wave analysis of the density of states shows that the electronic properties of this compound are strongly dominated by the bonding features of the MnH 6 and Mg 2H units.
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