First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2

Abstract:

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The electronic structure and optical properties of Fe1-xCoxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Co 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 decrease with increasing of Co.

Info:

Periodical:

Materials Science Forum (Volumes 663-665)

Edited by:

Yuan Ming Huang

Pages:

592-595

DOI:

10.4028/www.scientific.net/MSF.663-665.592

Citation:

W. J. Yan et al., "First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2", Materials Science Forum, Vols. 663-665, pp. 592-595, 2011

Online since:

November 2010

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Price:

$35.00

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