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We studied the electronic and the structural properties of iron monosilicide in low-pressure ɛ-phase structure and in the high-pressure CsCl structure via pseudopotential plane wave density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA). The relaxation of the internal parameters of ɛ-FeSi opens up the band gap in the LSDA...
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