Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method

DOI

10.2991/ifeesm-17.2018.378How to use a DOI?

Keywords

first-principle,band structure, FeSi2

Abstract

Electronic structures and optical properties of bulk -FeSi2 are investigated in detail by first principles pseudo-potential methods based on the density function theory. The calculated results show that -FeSi2 is a quasidirect band gap material with gap value of 0.74eV. The density of states is mainly composed of Fe 3d and Si 3p states. The dielectric constant, absorption coefficient, and the conductivity are also given. The results are compared with previous theoretical calculation and the available experimental data.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Zhifang Zhang
AU  - Shuang Zhao
AU  - Xiaojie Pan
AU  - Y.Y. Zhu
PY  - 2018/02
DA  - 2018/02
TI  - Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method
BT  - Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)
PB  - Atlantis Press
SP  - 2103
EP  - 2108
SN  - 2352-5401
UR  - https://doi.org/10.2991/ifeesm-17.2018.378
DO  - 10.2991/ifeesm-17.2018.378
ID  - Zhang2018/02
ER  -