The electronic properties of ferropericlase under pressure calculated by first principles

DOI

10.2991/icismme-15.2015.151How to use a DOI?

Keywords

Ferropericlase; First principles; Pressure; electronic properties.

Abstract

In this paper, we used the first principles (CASTEP) method to calculate the electronic properties ferropericlase (Mg0.9375Fe0.0625O) under 0 and 80 GPA. The calculated band gaps show that ferropericlase is a metal under 0 GPA, while it is a narrow-band semiconductor at 80 GPA. The ferropericlase at 0 GPA has some magnetic moment, while it has no moment at 80 GPA. The relations between band and Mg 2p, 2s Fe 3d and O 2s, 2p versus DOS have been discussed. We also find the ferropericlase exhibits metal behavior at some energies. Our calculations not only provide a reference to identify the ferropericlase in geological specimen but stimulate experiments in future.

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/).

Download article (PDF)

TY  - CONF
AU  - Huayang Li
AU  - Qingbo Wang
PY  - 2015/07
DA  - 2015/07
TI  - The electronic properties of ferropericlase under pressure calculated by first principles
BT  - Proceedings of the First International Conference on Information Sciences, Machinery, Materials and Energy
PB  - Atlantis Press
SP  - 729
EP  - 732
SN  - 1951-6851
UR  - https://doi.org/10.2991/icismme-15.2015.151
DO  - 10.2991/icismme-15.2015.151
ID  - Li2015/07
ER  -