Ab initio study of the roles of Fe in the electronic properties of ferropericlase
Authors
Cui Zhou, Kai Li, Rong Zhang, Xiao Liu, Qingbo Wang
Corresponding Author
Cui Zhou
Available Online April 2015.
- DOI
- 10.2991/mebe-15.2015.126How to use a DOI?
- Keywords
- Fe; Ferropericlase; Electronic properties; First principles.
- Abstract
The effects of Fe doping on the electronic properties of MgO have been studied by ab initio method. Iron (Fe) changes the lattice constants while does not change the cell angels. The calculated band shows MgO is an insulator. Iron doping introduces a band level in the band gap, which increases the conduction of MgO. Iron shift the band to lower energy. The relations between the density of states (DOS) and band have been discussed. Iron increases the electronic peaks and shifts the peaks to higher energy, which can identify Fe in MgO. Our studies provide a reference to identify the Mg0.9375Fe0.0625O in experiment. We also provide data to identify ferropericlase mineral in practical.
- Copyright
- © 2015, 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/).
Cite this article
TY - CONF AU - Cui Zhou AU - Kai Li AU - Rong Zhang AU - Xiao Liu AU - Qingbo Wang PY - 2015/04 DA - 2015/04 TI - Ab initio study of the roles of Fe in the electronic properties of ferropericlase BT - Proceedings of the 2015 International Conference on Materials, Environmental and Biological Engineering PB - Atlantis Press SP - 549 EP - 552 SN - 2352-5401 UR - https://doi.org/10.2991/mebe-15.2015.126 DO - 10.2991/mebe-15.2015.126 ID - Zhou2015/04 ER -