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Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X1/4 Co, Zn) perovskite- type hydrides
This work presents a Density Functional Theory (DFT) study of the single perovskite CsXH3 (X = Co, Zn). We used the CASTEP code to perform first-principles calculations and inves-tigate the hydrogen storage properties of CsXH3 (X = Co, Zn). We calculated the structural, Hydrogen, mechanical, electro
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