Open AccessThe structure and electronic properties of hexagonal Fe2Si
Author(s) -
Chi Pui Tang,
Kuan Vai Tam,
Shi Jie Xiong,
Jie Cao,
Xiaoping Zhang
Publication year - 2016
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4954667
Subject(s) - spintronics , condensed matter physics , electronic band structure , ferromagnetism , band gap , fermi level , materials science , electronic structure , spin (aerodynamics) , electron , reflection (computer programming) , hexagonal crystal system , crystal structure , phonon , field (mathematics) , physics , crystallography , chemistry , quantum mechanics , mathematics , computer science , pure mathematics , thermodynamics , programming language
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
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