Shen Hesheng

Ab Initio Calculation of Vacancies and Interstitials in NiSi2

An ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations has been utilized to investigate the electronic structure, atomic geometry, formation energy to provide a better understanding of properties of Ni disilicide. The vacancy and interstitial formation energies largely depend on the atomic chemical potentials. The formation energies of vacancies VSi and VNi are in the range of 0.04–0.56 eV and 1.25–2.3 eV, respectively and the formation energies of Si and Ni interstitials are 3.89–4.42 eV and 0.67–1.71 eV, respectively. The smaller Ni interstitial formation energy is in agreement with the experimental result that Ni interstitial atom is dominant diffusion species in NiSi2.