Probing
LaMO3 Metal and Oxygen Partial
Density of States Using X‑ray Emission, Absorption, and Photoelectron
Spectroscopy
Version 2 2017-08-12, 13:30
Version 1 2016-02-15, 23:00
Posted on 2017-08-12 - 13:30
We examined the electronic structure
in LaMO3 perovskite
oxides (M = Cr, Mn, Fe, Co, Ni) by combining information from X-ray
emission, absorption, and photoelectron spectroscopy. Through first-principles
density functional theory simulations, we identified complementary
hybridization features present in the transition metal and oxygen
X-ray emission spectra. We then developed a method for the self-consistent
alignment of the emission data onto a common energy scale using these
features, providing a valuable supplementary technique to photoelectron
spectroscopy for studying the partial density of states in perovskites.
The combined information from X-ray emission and absorption was used
to explore trends in electronic structure characteristics under the
Zaanen–Sawatzky–Allen frameworknamely the extent
of metal–oxygen hybridization, band gap, and charge-transfer
gap. We further established a method that allows for the experimental
determination of the occupied and unoccupied band positions relative
to the oxide Fermi level, as well as on an absolute energy scale.
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Hong, Wesley T.; Stoerzinger, Kelsey A.; Moritz, Brian; Devereaux, Thomas P.; Yang, Wanli; Shao-Horn, Yang (2016). Probing
LaMO3 Metal and Oxygen Partial
Density of States Using X‑ray Emission, Absorption, and Photoelectron
Spectroscopy. ACS Publications. Collection. https://doi.org/10.1021/jp511931y
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AUTHORS (6)
WH
Wesley T. Hong
KS
Kelsey A. Stoerzinger
BM
Brian Moritz
TD
Thomas P. Devereaux
WY
Wanli Yang
YS
Yang Shao-Horn