Ab initio calculation of vacancies and interstitials in NiSi2

作者：Wang, T^*; Dai, YB; Ouyang, SK; Wu, JS; Shen, HS

来源：Chinese Physics Letters, 2004, 21(11): 2163-2166.

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 V-si and V-Ni 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 3.89-4.42eV 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.

• 出版日期2004-11
• 单位上海交通大学