The Study of Hexagonal Fe Si: In Terms of Its Structure and Electronic Properties

Authored by: Chi Pui Tang , Kuan Vai Tam

21st Century Nanoscience – A Handbook

Print publication date:  April  2020
Online publication date:  April  2020

Print ISBN: 9780815356264
eBook ISBN: 9780429347313
Adobe ISBN:


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In this section, we use first principle calculations to show that a hexagonal structure of Fe2Si is a ferromagnetic crystal. We looked at the phonon spectra which indicate 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 are mainly contributed from the d-electrons of Fe. We also calculated the reflection spectrum of Fe2Si, which has minima at 275 nm and 3,300 nm with the reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe2Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.

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