The local structure of α‐FeSi 2 under high pressure

Abstract 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 th...

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Published inphysica status solidi (b) Vol. 246; no. 3; pp. 541 - 543
Main Authors Mori, Yoshihisa, Nakano, Hiroko, Sakane, Genta, Aquilanti, Giuliana, Udono, Haruhiko, Takarabe, Kenichi
Format Journal Article
LanguageEnglish
Published 01.03.2009
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Summary:Abstract 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)
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.200880532