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

DOI: 10.1103/PhysRevB.100.075146 DOI Help

Authors: Mahnaz Ghiasi (Utrecht University) , Atsushi Hariki (TU Wien) , Mathias Winder (TU Wien) , Jan KuneŇ° (TU Wien; Institute of Physics, Czech Academy of Sciences) , Anna Regoutz (Imperial College London) , Tien-lin Lee (Diamond Light Source) , Yongfeng Hu (Canadian Light Source) , Jean-pascal Rueff (Synchrotron SOLEIL; Sorbonne Universit√©, CNRS) , Frank M. F. De Groot (Utrecht University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review B , VOL 100

State: Published (Approved)
Published: August 2019

Abstract: We study 1 s and 2 p 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: MO 6 cluster model and 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.

Journal Keywords: Chemical bonding; Electronic structure; Charge-transfer insulators; Strongly correlated systems; Transition-metal oxides; DFT+DMFT; Dynamical mean field theory; Hard x-ray photoelectron spectroscopy; X-ray techniques

Subject Areas: Materials, Physics

Instruments: I09-Surface and Interface Structural Analysis

Other Facilities: Canadian Light Source; ESRF; BESSY II