First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects ()
L.P. Peng,
A.L. He
1Science and Technology on Plasma Physics Laboratory, Reasch Center of Laser Fusion, CAEP, P.O.Box 919-987,Mianyang 621900, PR China.
Science and Tichnology Information Center, CAEP, P.O.Box 919-983,Mianyang 621900, PR China.
DOI: 10.4236/mnsms.2013.31B004
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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.
Share and Cite:
L. Peng and A. He, "First Principle Study on the Electric Structure of β-FeSi
2 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.
Conflicts of Interest
The authors declare no conflicts of interest.
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