NDLI: Interface structure and stabilization of metastable B2-FeSi/Si(111) studied with low-energy electron diffraction and density functional theory

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Interface structure and stabilization of metastable B2-FeSi/Si(111) studied with low-energy electron diffraction and density functional theory

Content Provider	Scilit
Author	Walter, S. Blobner, F. Krause, M. Ller, S. M. Heinz, K. Starke, U.
Copyright Year	2003
Description	Journal: Journal of Physics: Condensed Matter We present a combined experimental and theoretical investigation of the interface between a B2-type FeSi film and Si(111). Using an ultra-thin B2-FeSi film grown on Si(111), the interface is still reached by electrons, so quantitative low-energy electron diffraction (LEED) could be applied to determine the bonding geometry experimentally. As a result, the local configuration at the shallow buried interface is characterized by near-substrate Fe atoms being 8-fold coordinated to Si atoms and by the silicide unit cell being rotated by 180° with respect to the Si unit cell (B8 configuration). The interface energetics were explored by total-energy calculations using density functional theory (DFT). The B8-type interface proves to be the most stable one, consistent with the experimental findings. The atomic geometries obtained experimentally (LEED) and theoretically (DFT) agree within the limits of errors. Additionally, the calculations explain the stabilization of the B2 phase, which is unstable as bulk material: the analysis of the elastic behaviour reveals a reversed energy hierarchy of B2 and the bulk stable B20 phase when epitaxial growth on Si(111) is enforced.
Related Links	http://iopscience.iop.org/article/10.1088/0953-8984/15/30/303/pdf
Ending Page	5221
Page Count	15
Starting Page	5207
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/0953-8984/15/30/303
Journal	Journal of Physics: Condensed Matter
Issue Number	30
Volume Number	15
Language	English
Publisher	IOP Publishing
Publisher Date	2003-08-06
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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