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/content/aip/journal/adva/6/6/10.1063/1.4954667
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/content/aip/journal/adva/6/6/10.1063/1.4954667
2016-06-17
2016-12-03

Abstract

On the basis of first principle calculations, we show that a hexagonal structure of FeSi is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of generalized gradient approximation, metallic and semiconducting behaviors are observed with a direct and nearly 0 eV band gap in various spin channels. The densities of states in the vicinity of the Fermi level is mainly contributed from the -electrons of Fe. We calculate the reflection spectrum of FeSi, which has minima at 275nm and 3300nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal FeSi in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.

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