Properties of betaFeSi2 by first principles calculations

Akira Yoshida; Kenji Tsuchiya; Akihiro Wakahara

doi:10.1117/12.408421

29 November 2000 Properties of βFeSi₂ by first principles calculations

Akira Yoshida, Kenji Tsuchiya, Akihiro Wakahara

Proceedings Volume 4086, Fourth International Conference on Thin Film Physics and Applications; (2000) https://doi.org/10.1117/12.408421
Event: 4th International Conference on Thin Film Physics and Applications, 2000, Shanghai, China

Abstract

Strain dependence of the band structure of (beta) -FeSi₂ has been investigated using first principles calculations based on the density functional theory. Indirect transition in the band structure is predicted, when the crystal is strain-free. On the other hand, the band structure changes to the direct transition, when the a-axis is expanded or c- axis is compressed. In (beta) -FeSi₂ pseudomorphic layer grown on Si(100) substrate, the direct band structure is expected.

Citation Download Citation

Akira Yoshida, Kenji Tsuchiya, and Akihiro Wakahara "Properties of βFeSi₂ by first principles calculations", Proc. SPIE 4086, Fourth International Conference on Thin Film Physics and Applications, (29 November 2000); https://doi.org/10.1117/12.408421

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