Abstract
Formation of neutral group IV interstitial atoms in III-V semiconductors is investigated using a pseudopotential perturbation approach. The interstitial sites of group IV atoms in III-V semiconductors are specified by the atomic volume ratio \varOmegaIV/\varOmegaIII-V and bulk modulus ratio B IV/B III-V between III-V and IV semiconductors. The favored interstitial site is found to change from hexagonal to tetrahedral with an increase in \varOmegaIV/\varOmegaIII-V and decrease in B IV/B III-V. The calculated formation energies of group IV interstitial in III-V semiconductors imply that interstitial Sn is formed more easily than interstitial Si and Ge.