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Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties
(CANADIAN SCIENCE PUBLISHING, 2019)BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: ...
