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has been cited by the following article:

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

  AUTHORS: L.P. Peng, A.L. He

  KEYWORDS: β-FeSi2; First Principle Calculation; Electronic Structure

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.3 No.1B, January 21, 2013

  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.