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First-principle calculations on Li2CuSb: A novel material for lithium-ion batteries

We investigate the Li2CuSb full-Heusler alloy using the first-principles electronic structure calculations and propose the electrochemical lithiation in this alloy. Band structure calculations suggest the presence of metallic nature in this alloy contrary to half-metallic nature as predicted for most of the members of the full-Heusler alloy family. This alloy is found to be a promising anode material for high-capacity rechargeable batteries based on lithium-ion. We found a removal voltage of 2.48 V for lithium ions in the Li2CuSb/Cu cell, which is in good agreement with the experimentally obtained result for a similar kind of material Cu3Sb. During charge and discharge cycles of the Li2CuSb/Cu cell, the formation of a non-stoichiometric compound Li2-yCu1+xSb having a similar structure as Li2CuSb suggests a better performance as well as stabilitty of this cell.