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The local structure of α‐FeSi 2 under high pressure
Author(s) -
Mori Yoshihisa,
Nakano Hiroko,
Sakane Genta,
Aquilanti Giuliana,
Udono Haruhiko,
Takarabe Kenichi
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200880532
Subject(s) - extended x ray absorption fine structure , bond length , synchrotron radiation , crystallography , atom (system on chip) , diffraction , crystal structure , high pressure , rietveld refinement , molecular geometry , synchrotron , materials science , molecular orbital , absorption (acoustics) , x ray , chemistry , x ray crystallography , absorption spectroscopy , molecule , optics , physics , thermodynamics , composite material , organic chemistry , computer science , embedded system
We report the results of the high‐pressure X‐ray diffraction study and the high‐pressure extended X‐ray absorption fine structure study for α‐FeSi 2 using the synchrotron radiation sources. The bond lengths of Fe–Fe, Si–Si, and Fe–Si under pressure were refined by the Rietveld method and the EXAFS analysis. It is interesting that the bond length of Si–Si is almost unchanged with increasing pressure. The DV‐Xα molecular orbital calculation was carried out for the crystal structure at 34.9 GPa and shows that the highest occupied molecular orbital consists of only 3d orbital of Fe atom. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)