Ab Initio Calculation of Vacancies and Interstitials in NiS2
WANG Tao1 , DAI Yong-Bing2 , OUYANG Si-Ke1 , WU Jian-Sheng2 , SHEN He-Sheng1
1 Research Institute of Micro/Nano Science & Technology, Shanghai Jiao Tong University, Shanghai 200030
2 School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030
Ab Initio Calculation of Vacancies and Interstitials in NiS2
WANG Tao1 ;DAI Yong-Bing2 ;OUYANG Si-Ke1 ;WU Jian-Sheng2 ;SHEN He-Sheng1
1 Research Institute of Micro/Nano Science & Technology, Shanghai Jiao Tong University, Shanghai 200030
2 School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030
关键词 ：
31.15.Ar ,
61.72.Ji ,
62.20.Dc
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
Key words ：
31.15.Ar
61.72.Ji
62.20.Dc
出版日期: 2004-11-01
引用本文:
WANG Tao;DAI Yong-Bing;OUYANG Si-Ke;WU Jian-Sheng;SHEN He-Sheng. Ab Initio Calculation of Vacancies and Interstitials in NiS2 [J]. 中国物理快报, 2004, 21(11): 2163-2166.
2 . Chin. Phys. Lett., 2004, 21(11): 2163-2166.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2004/V21/I11/2163
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