Proceedings of the First International Conference on Information Sciences, Machinery, Materials and Energy

The electronic properties of ferropericlase under pressure calculated by first principles

Authors
Huayang Li, Qingbo Wang
Corresponding Author
Huayang Li
Available Online July 2015.
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/).

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Volume Title
Proceedings of the First International Conference on Information Sciences, Machinery, Materials and Energy
Series
Advances in Intelligent Systems Research
Publication Date
July 2015
ISBN
10.2991/icismme-15.2015.151
ISSN
1951-6851
DOI
10.2991/icismme-15.2015.151How to use a DOI?
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  - 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  -