Ab initio study of electronic properties of CoSi2 and NiSi2 in the fluorite structure

Tao Wang; Yong Bin Dai; S. K. Ouyang; He Sheng Shen; Jian Shen Wu

doi:10.1117/12.607375

8 December 2004 Ab initio study of electronic properties of CoSi₂ and NiSi₂ in the fluorite structure

Tao Wang, Yong Bin Dai, S. K. Ouyang, He Sheng Shen, Jian Shen Wu

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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