Charge-transfer effect in hard x-ray 1$s$ and 2$p$ photoemission spectra: LDA+DMFT and cluster-model analysis

Abstract

We study $1s$ and $2p$ hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe${}_2$O${}_3$ (3$d^5$), FeTiO${}_3$ (3$d^6$), CoO (3$d^7$) and NiO (3$d^8$). The experimental spectra are analyzed with two theoretical approaches: the MO${}_6$ cluster model and the local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1$s$ XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2$p$ XPS. The 1$s$ XPS spectra are used to assess the accuracy of the $ab$-initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.

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• Core-level x-ray photoemission and Raman spectroscopy studies on electronic structures in Mott-Hubbard type nickelate oxide NdNiO${}_2$
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• CaCu${}_3$Ru${}_4$O${}_{12}$: a high Kondo-temperature transition metal oxide
• Determining electronic properties from L-edge X-ray absorption spectra of transition metal compounds with artificial neural networks
• Ab initio multiplet plus cumulant approach for correlation effects in x-ray photoelectron spectroscopy
• Single- and Multimagnon Dynamics in Antiferromagnetic $\alpha$-Fe${}_2$O${}_3$ Thin Films
• Self-regulated ligand-metal charge transfer upon lithium ion de-intercalation process from LiCoO2 to CoO2
• Negative charge transfer energy in correlated compounds
• Satellites in the Ti~1$s$ core level spectra of SrTiO${}_3$ and TiO${}_2$
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides
• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• Influence of anti-ferromagnetic ordering and electron correlation on the electronic structure of MnTiO${}_3$
• Elucidating Many-Body Effects in Molecular Core Spectra through Real-Time Approaches: Efficient Classical Approximations and a Quantum Perspective
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates