A study was made of In4Sb4H18 clusters having the zincblende structure of InSb. The cohesive energy and band-gap of InSb were calculated by using unrestricted Hartree–Fock and density functional theory methods. It was shown that underestimated values of band-gap could be decreased by considering relativistic effects and, in some cases, that the InSb crystal was even a semimetal. Using time-dependent density functional theory, the first 3 singlet and triplet excited energies were calculated and it was shown the 0.23eV (band-gap of InSb at 77K) was placed between them. The infra-red intensities were calculated and it was shown that the 367/cm (294/cm experimentally) mode could be attributed to the LO(Γ) in InSb. Finally it was shown that the Cd diffused substantially as CdIn and changed the first 3 singlet and triplet excited energies, but Li was placed in empty spaces of the InSb crystal during lithiation.

Relativistic Effects, Infrared Intensities, Diffusion and Lithiation in InSb. H.Simchi, M.H.Saani, M.Pargar: Computational Materials Science, 2007, 40[4], 557-61