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First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

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Abstract:

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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Advanced Materials Research (ICAMR) View Preview

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Periodical:

Advanced Materials Research (Volume 213)

Pages:

483-486

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.213.483

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Online since:

February 2011

Authors:

Fang Gui, Shi Yun Zhou, Wan Jun Yan, Chun Hong Zhang, Xiao Tian Guo, Yong Yang

Keywords:

Doped β-FeSi2, Electronic Structure, First-Principle, Geometrical Structure

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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