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.