The structure and electronic properties of hexagonal Fe{sub 2}Si

On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si 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 g...

Full description

Saved in:
Bibliographic Details
Published in:AIP advances 2016-06, Vol.6 (6)
Main Authors: Tang, Chi Pui, Tam, Kuan Vai, Zhang, Xiaoping, Xiong, Shi Jie, Cao, Jie
Format: Article
Language:English
Subjects:
APPROXIMATIONS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL STRUCTURE
CRYSTALS
DENSITY OF STATES
ELECTRONS
FERMI LEVEL
FERROMAGNETIC MATERIALS
HEXAGONAL LATTICES
IRON SILICIDES
METALS
PHONONS
REFLECTION
SPECTRA
SPIN
SPIN ORIENTATION
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si 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 Fe{sub 2}Si, which has minima at 275 nm and 3300 nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe{sub 2}Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4954667