Insulating gap in FeO: correlations and covalency

Abstract

We report calculations of the electronic structure of FeO in the LDA and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the character of the gap is qualitatively different in the two structure, and the difference can be traced down to underlying LDA band structure. An analysis of the calculations gives a new insight on the origin of the insulating gap in 3d monoxides and on the role of the k-dependency of U, missing in the contemporary LDA+U method.

5 pages, 4 embedded psfig figures

Cited by in corpus (25)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
• First principles study of electronic and structural properties of CuO
• Volume-Collapse Transitions in the Rare Earth Metals
• Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
• Energetics and cathode voltages of LiMPO${}_4$ olivines (M = Fe, Mn) from extended Hubbard functionals
• Origin of the insulating state in honeycomb iridates and rhodates
• 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
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
• Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
• Role of electronic localization in the phosphorescence of iridium sensitizing dyes
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Insulating state and the importance of the spin-orbit coupling in Ca${}_3$CoRhO${}_6$
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
• Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
• LDA+Usc calculations of phase relations in FeO
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• Electronic structure and polaronic charge distributions of Fe vacancy clusters in Fe${}_{1-x}$O
• Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
• Fermi surface nesting and possibility of orbital ordering in FeO