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The electronic properties of ferropericlase under pressure calculated by first principles

Huayang Li, Qingbo Wang
2015 Proceedings of the First International Conference on Information Sciences, Machinery, Materials and Energy   unpublished

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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
more » ... metal behavior at some energies. Our calculations not only provide a reference to identify the ferropericlase in geological specimen but stimulate experiments in future.
doi:10.2991/icismme-15.2015.151 fatcat:3jx7le2qsngt7jwwbopeqp62uq
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Huayang Li, Qingbo Wang. "The electronic properties of ferropericlase under pressure calculated by first principles." Proceedings of the First International Conference on Information Sciences, Machinery, Materials and Energy (2015)