Hard x-ray 1$s$ and 2$p$ photoemission spectra: LDA+DMFT and cluster-model analysis
File(s)
Author(s)
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.
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.
Date Issued
2018-12-16
Citation
2018
Identifier
http://arxiv.org/abs/1812.06432v2
Subjects
cond-mat.mtrl-sci
cond-mat.mtrl-sci
cond-mat.str-el