Influence of magnetic ordering on the spectral properties of binary transition metal oxides

Abstract

Using the ab initio embedded DMFT (eDMFT) approach, we study the effect of long-range magnetic ordering on the spectral properties in the binary transition metal oxides, and find that the most significant changes appear in the momentum resolved spectral functions, which sharpen into quite well-defined bands in the antiferromagnetic (AFM) phase. The strongest change across the transition is found at the topmost valence band edge (VBE), which is commonly associated with the Zhang-Rice bound state. This VBE state strengthens in the AFM phase, but only for the minority spin component, which is subject to stronger fluctuations. A similar hybridized VBE state also appears in the DFT single-particle description of the AFM phase, but gets much stronger and acquires a well-defined energy in the eDMFT description.

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Cited by in corpus (13)

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• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Band-Mott mixing hybridizes the gap in Fe${}_2$Mo${}_3$O${}_8$
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Local Exchange-Correlation Potentials by Density Inversion in Solids
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Influence of anti-ferromagnetic ordering and electron correlation on the electronic structure of MnTiO${}_3$
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory