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First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects

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DOI: 10.4236/mnsms.2013.31B004    2,358 Downloads   3,891 Views   Citations
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ABSTRACT

The projector-augmented plane wave potentials method under the density functional theory (DFT ) was used to calcu-late the electronic structure of perfect and native point defective β-FeSi2 crystal. The calculated band structure shows that the band gap of perfect crystal is about 0.74eV, which is a little smaller than the experimental of about 0.9eV. The density of states results predicts that β-FeSi2 with Fe vacancies behaves n-type, and that with Si vacancies will shows p-type, which is in accordant with the experimental results.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

L. Peng and A. He, "First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects," Modeling and Numerical Simulation of Material Science, Vol. 3 No. 1B, 2013, pp. 13-15. doi: 10.4236/mnsms.2013.31B004.

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