Investigated by ab initio plane-wave ultra-soft pseudopotential method based on generalized gradient approximation, it was found that the formation energies of the vacancies in C54 TiSi2 depended largely upon the atomic chemical potentials of Ti and Si. In Si-rich limit, the formation energies of the Si and Ti vacancy were 2.39 and 2.40eV while they were 1.53 and 4.07eV in Ti-rich limit, respectively. The introduction of Si or Ti vacancy changed only slightly total density of states and it also caused no appreciable charge transfer.

Investigation of Vacancy in C54 TiSi2 using an ab initio Method. T.Wang, Y.B.Dai, S.K.Ouyang, H.S.Shen, Q.K.Wang, J.S.Wu: Materials Letters, 2005, 59[8-9], 885-8