The local structure of α-FeSi2 under high pressure

Mori, Yoshihisa; Nakano, Hiroko; Sakane, Genta; Aquilanti, Giuliana; Udono, Haruhiko; Takarabe, Kenichi

The results of the high-pressure x-ray diffraction study and the high-pressure extended x-ray absorption fine structure study for α-FeSi2 using the synchrotron radiation sources are reported.  The bond lengths of Fe-Fe, Si-Si, and Fe-Si under pressure were refined by the Rietveld method and the EXAFS anal.  It is interesting that the bond length of Si-Si is almost unchanged with increasing pressure.  The DV-Xα MO calcn. was carried out for the crystal structure at 34.9 GPa and shows that the HOMO consists of only 3d orbital of Fe atom.

Physica Status Solidi B: Basic Solid State Physics

WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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