Metallic nature and site-selective magnetic collapse in iron oxide Fe4O5 at the extreme conditions of Earth's deep interior

Abstract

Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep interior attracts great interests. In this paper, we report the electronic structure and the magnetic properties of Fe4O5 predicted by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. We find that Fe4O5 stays metallic from ambient pressure to high pressure. The magnetic moments of iron atoms at the three different crystallographic positions of Fe4O5 undergo position-dependent collapse as being compressed. Such site-selective magnetic moment collapse originates from the shift of energy levels and the consequent charge transfer among the Fe-3d orbits under compression.

arXiv commentMain Text: 5 pages, 6 figures; Supplementary Information: 3 pages, 4 figures; The article has been accepted by Physics Letters A

References in corpus (14)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A More Accurate Generalized Gradient Approximation for Solids
• A continuous-time solver for quantum impurity models
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Charge order in Magnetite. An LDA+$U$ study
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Theoretical and experimental evidence of a site-selective Mott transition in Fe2O3 under pressure
• Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides
• Metal-Insulator Transition and the Role of Electron Correlation in FeO2
• Revealing the complex nature of bonding in binary high-pressure compound FeO${}_2$
• Electronic Spin transition in FeO${}_2$: evidence for Fe(II) with peroxide O${}_2^{2-}$
• Site-selective magnetic moment collapse in compressed Fe5O6