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


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.

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Peng, L. and He, A. (2013) First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects. Modeling and Numerical Simulation of Material Science, 3, 13-15. doi: 10.4236/mnsms.2013.31B004.

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The authors declare no conflicts of interest.


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