Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method
Qing Lin Qiu, Jun Jun Yuan, Hai Jing Cao, Yan Yan Zhu
Qing Lin Qiu
Available Online August 2015.
- https://doi.org/10.2991/ic3me-15.2015.300How to use a DOI?
- FeSi2, first-principle, band structure, density of state
- 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.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Qing Lin Qiu AU - Jun Jun Yuan AU - Hai Jing Cao AU - Yan Yan Zhu PY - 2015/08 DA - 2015/08 TI - Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method BT - 3rd International Conference on Material, Mechanical and Manufacturing Engineering (IC3ME 2015) PB - Atlantis Press SP - 1560 EP - 1565 SN - 2352-5401 UR - https://doi.org/10.2991/ic3me-15.2015.300 DO - https://doi.org/10.2991/ic3me-15.2015.300 ID - Qiu2015/08 ER -