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 stability of this cell. [ABSTRACT FROM AUTHOR]