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Ab Initio Calculation of Vacancies and Interstitials in NiS2 |
| WANG Tao1;DAI Yong-Bing2;OUYANG Si-Ke1;WU Jian-Sheng2;SHEN He-Sheng1 |
| 1Research Institute of Micro/Nano Science & Technology, Shanghai Jiao Tong University, Shanghai 200030
2School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030 |
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| Cite this article: |
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WANG Tao, DAI Yong-Bing, OUYANG Si-Ke et al 2004 Chin. Phys. Lett. 21 2163-2166 |
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Abstract 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--2.3eV, 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
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| Keywords:
31.15.Ar
61.72.Ji
62.20.Dc
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Published: 01 November 2004
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