Probing LaMO<sub>3</sub> Metal and Oxygen Partial Density of States Using X‑ray Emission, Absorption, and Photoelectron Spectroscopy

Published on 2017-08-12T13:30:40Z (GMT) by
We examined the electronic structure in LaMO<sub>3</sub> 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 frameworknamely 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.

Cite this collection

Hong, Wesley T.; Stoerzinger, Kelsey A.; Moritz, Brian; Devereaux, Thomas P.; Yang, Wanli; Shao-Horn, Yang (2017): Probing

LaMO3 Metal and Oxygen Partial

Density of States Using X‑ray Emission, Absorption, and Photoelectron

Spectroscopy. ACS Publications.

https://doi.org/10.1021/jp511931y

Retrieved: 01:54, Aug 19, 2017 (GMT)