Hard x-ray 1$s$ photoemission spectroscopy as a probe of charge transfer in late transition metal oxides

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Title: Hard x-ray 1$s$ photoemission spectroscopy as a probe of charge transfer in late transition metal oxides
Authors: Ghiasi, M
Hariki, A
Winder, M
Kuneš, J
Regoutz, A
Lee, T-L
Hu, Y
Rueff, J-P
Groot, FMFD
Item Type: Working Paper
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.
Issue Date: 16-Dec-2018
URI: http://hdl.handle.net/10044/1/71283
Keywords: cond-mat.mtrl-sci
cond-mat.str-el
Appears in Collections:Faculty of Engineering
Materials



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