# Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering

Source: [Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering](<https://www.sota2.com/research/paper/68fa34091e209131ce894feb>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T20:24:08.361Z

Authors: B. Barbiellini, K. Suzuki, Y. Orikasa, S. Kaprzyk, M. Itou, K. Yamamoto, Yung Jui Wang, H. Hafiz, R. Yamada, Y. Uchimoto, A. Bansil, Y. Sakurai, H. Sakurai

Published: 2016-08-08T11:50:07.000Z

## Abstract

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline LixCoO2 samples shows that the spectra are dominated by the contribution of the O-2p redox orbital. We identify a distinct signature of d-orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor based on Compton spectra for monitoring the lithiation range with improved conductivity and kinetics for electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1608.02391>)

[PDF](<https://arxiv.org/pdf/1608.02391.pdf>)