Metal-insulator transition and the role of electron correlation in FeO2

Bo Gyu Jang, Duck Young Kim, and Ji Hoon Shim
Phys. Rev. B 95, 075144 – Published 23 February 2017
PDFHTMLExport Citation

Abstract

Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, the recent observation of FeO2 shed another light to the composition of the deep lower mantle (DLM), and thus understanding of the physical properties of FeO2 will be critical to model the DLM. Here, we report the electronic structure and structural properties of FeO2 by using density functional theory and dynamic mean-field theory. The crystal structure of FeO2 is composed of Fe2+ and O22 dimers, where the Fe ions are surrounded by the octahedral O atoms. We found that FeO2 shows a metal-insulator transition (MIT) under high pressure. The MIT is not a Mott type but a band insulator type which is driven by the O2 dimer bond length change. However, the correlation effect of Fe 3d orbitals should be considered to correctly describe O2 dimer bond length of FeO2 and the MIT.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 10 July 2016
  • Revised 26 January 2017

DOI:https://doi.org/10.1103/PhysRevB.95.075144

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Bo Gyu Jang1, Duck Young Kim2,*, and Ji Hoon Shim1,3,†

  • 1Department of Chemistry, Pohang University of Science and Technology, Pohang 37673, Korea
  • 2Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai 201203, China
  • 3Department of Physics and Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 37673, Korea

  • *Corresponding author: duckyoung.kim@hpstar.ac.cn
  • jhshim@postech.ac.kr

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 95, Iss. 7 — 15 February 2017

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×