Abstract
On the basis of first principle calculations, we show that a hexagonal structure of Fe2Si 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 d-electrons of Fe. We calculate the reflection spectrum of Fe2Si, 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 Fe2Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.
Highlights
On the basis of first principle calculations, we show that a hexagonal structure of Fe2Si is a ferromagnetic crystal
Tetragonal Fe2Si with Pm3-m symmetry group and CsCl structure was found at 1974.4 From the fact that the compound has to be formed under the space weathering condition on airless or meteorite impacts, in 1975 it was predicted that the compound should exist on the lunar surface.[5]
A similar isomer, hexagonal Fe2Si of P3-m1 symmetry group and Ni2In structure was found in 1977.7 It can be formed during quenching.[8]
Summary
On the basis of first principle calculations, we show that a hexagonal structure of Fe2Si is a ferromagnetic crystal. The structure and electronic properties of hexagonal Fe2Si
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