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Proceedings Paper

Ab initio study of electronic properties of CoSi2 and NiSi2 in the fluorite structure
Author(s): Tao Wang; Yong Bin Dai; S. K. Ouyang; He Sheng Shen; Jian Shen Wu
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Paper Abstract

The lattice structure and electronic properties of perfect CoSi2 and NiSi2 have calculated using an ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations (GGA). Special attention is paid to the formation energies of the vacancy, which largely depend on the atomic chemical potentials of Si and metal atom: in Si-rich limit, the formation energies of Si and Co vacancies are 2.39 eV and 0.56 eV whilst those are 1.53 eV and 2.29 eV in Co-rich limit in CoSi2, respectively. For NiSi2, the formation energies of Si and Ni vacancies are 0.56 eV and 1.25 eV in Si-rich limit and those are 0.04 eV and 2.3 eV in Ni-rich limit.

Paper Details

Date Published: 8 December 2004
PDF: 5 pages
Proc. SPIE 5774, Fifth International Conference on Thin Film Physics and Applications, (8 December 2004); doi: 10.1117/12.607375
Show Author Affiliations
Tao Wang, Shanghai Jiao Tong Univ. (China)
Yong Bin Dai, Shanghai Jiao Tong Univ. (China)
S. K. Ouyang, Shanghai Jiao Tong Univ. (China)
He Sheng Shen, Shanghai Jiao Tong Univ. (China)
Jian Shen Wu, Shanghai Jiao Tong Univ. (China)

Published in SPIE Proceedings Vol. 5774:
Fifth International Conference on Thin Film Physics and Applications
Junhao Chu; Zongsheng Lai; Lianwei Wang; Shaohui Xu, Editor(s)

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