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8 December 2004 Ab initio study of electronic properties of CoSi2 and NiSi2 in the fluorite structure
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Proceedings Volume 5774, Fifth International Conference on Thin Film Physics and Applications; (2004) https://doi.org/10.1117/12.607375
Event: Fifth International Conference on Thin Film Physics and Applications, 2004, Shanghai, China
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.
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Tao Wang, Yong Bin Dai, S. K. Ouyang, He Sheng Shen, and Jian Shen Wu "Ab initio study of electronic properties of CoSi2 and NiSi2 in the fluorite structure", Proc. SPIE 5774, Fifth International Conference on Thin Film Physics and Applications, (8 December 2004); https://doi.org/10.1117/12.607375
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