Ab initio calculation of the formation energies of lithium substitutions in InSb
- 化学化工－已发表论文 
An ab initio calculation method with plane-wave basis and norm-conserving pseudopotentials was employed to investigate the electronic structures and formation energies of lithium substitutions in InSb in several cases. The changes of volumes, charge densities, band structures and electronic density of states for the lithium substitutions in InSb were discussed. The results show that the formation energies of lithium substitutions in zinc-blende InSb were all around -2.2 eV per Li atom, this results also indicate that the substitution of Li can not occur at the early stage of insertion when Li is not yet intercalated into the clearance space of InSb, which are in consistent with those of experiments.