Formation energies of lithium intercalations in AlSb, GaSb and InSb

By using the ab initio norm-conserving pseudopotential method, the lithium intercalations in AlSb, GaSb and InSb have been studied. The formation energies, changes of volumes, electronic structures and charge densities of the lithium interactions in zinc blende-type antimonides LixMSb (M = Al, Ga, In) are presented. Our calculations show that during lithium insertion in MSb the lithium intercalation formation energy per lithium atom are all around 2.0 eV. The volume expansions of AlSb, GaSb and InSb due to lithium insertions are relatively large, which might imply that the limit of Li intercalation in antimonides should be small.