Hydrogenation driven formation of local magnetic moments in FeO${}_2$H${}_x$

Abstract

The electronic and magnetic properties of recently discovered new important constituent of the Earth's lower mantle FeO2H were investigated by means of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). Addition of the hydrogen to the parent FeO2 compound, which is an uncorrelated bad metal, destroys the most important ingredient of its electronic structure - O-O molecular orbitals. In effect physical properties of FeO2 and FeO2H turn to be completely different, FeO2H is a correlated metal with a mass renormalization, m*/m ~ 2, and magnetic moments on Fe ions become well localized with the Curie-Weiss type of uniform magnetic susceptibility.

References in corpus (11)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Continuous-time Monte Carlo methods for quantum impurity models
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• Double Counting in LDA+DMFT - The Example of NiO
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory
• Theoretical and experimental evidence of a site-selective Mott transition in Fe2O3 under pressure
• Unexpected 3+ valence of iron in FeO${}_2$, a geologically important material lying "in between" oxides and peroxides
• Suppression of magnetism under pressure in FeS: a LDA+DMFT study

Cited by in corpus (3)

• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure
• Importance of the many-body effects for structural properties of the novel iron oxide: Fe${}_2$O