Abstract
We present the results of a first-principles pseudopotential plane-wave studyfor the structural properties of the ε-FeSi (B20), NaCl (B1) andCsCl (B2) structures of FeSi. The calculations were performed using the localdensity and the generalized gradient approximations (LDA and GGA), for theexchange-correlation potential. The electronic structures of the B1and B2 phases have been similarly investigated. These calculations haveenabled us to identify the driving force behind the crystallization of FeSi inthe B20 phase. Both the B1 and B2 phases are found to be semimetallic, withthe Fermi energy lying in a pseudo-band-gap. The B20 structure is predicted tobecome unstable with respect to the B2 phase at a moderate pressure, of 13.5and 10.9 GPa according to the GGA and LDA calculations, respectively.
Published Version
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