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标题: "Oxygen K-edge X-ray Absorption Spectroscopy Database for NMC811 Layered Cathode Materials"
原文链接: "https://arxiv.org/abs/2608.10910"
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## Condensed Matter > Materials Science

## Title:Oxygen K-edge X-ray Absorption Spectroscopy Database for NMC811 Layered Cathode Materials

Authors:[Jian He](https://arxiv.org/search/cond-mat?searchtype=author&query=He,+J), [Bowen Xiu](https://arxiv.org/search/cond-mat?searchtype=author&query=Xiu,+B), [Feng Ryan Wang](https://arxiv.org/search/cond-mat?searchtype=author&query=Wang,+F+R), [Frank MF de Groot](https://arxiv.org/search/cond-mat?searchtype=author&query=de+Groot,+F+M), [Nongnuch Artrith](https://arxiv.org/search/cond-mat?searchtype=author&query=Artrith,+N)

[View PDF](https://arxiv.org/pdf/2608.10910) [HTML (experimental)](https://arxiv.org/html/2608.10910v1)

> Abstract:X-ray absorption spectroscopy (XAS) probes the local chemical environment of the absorbing atom and is one of the most powerful characterization techniques for battery materials. Here we present a database of simulated oxygen K-edge XAS spectra for the layered cathode material LiNi0.8Mn0.1Co0.1O2 (NMC811), built on the atomic structures of our recent work\[1\]. All spectra were obtained using the excited electron and core-hole (XCH) method with the R2SCAN meta-GGA functional, as implemented in the Vienna Ab initio Simulation Package (VASP). The database covers benchmark binary oxides (TiO, Ti2O3, TiO2, Mn3O4, Mn2O3, MnO2) together with a realistic NMC811 supercell containing 60 transition metal sites at three states of charge. Because each spectrum is resolved at the level of individual oxygen sites, the database links O K-edge spectral features to specific oxygen environments defined by their local coordination and transition metal neighbors. All data are freely available and can serve as a reference for spectral fingerprinting, for direct comparison with experiments, and as training data for machine learning models.

| Comments: |  |
| --- | --- |
| Subjects: | Materials Science (cond-mat.mtrl-sci) |
| Cite as: | [arXiv:2608.10910](https://arxiv.org/abs/2608.10910) \[cond-mat.mtrl-sci\] |
|  | (or [arXiv:2608.10910v1](https://arxiv.org/abs/2608.10910v1) \[cond-mat.mtrl-sci\] for this version) |
|  | [https://doi.org/10.48550/arXiv.2608.10910](https://doi.org/10.48550/arXiv.2608.10910) |

## Submission history

From: Jian He \[[view email](https://arxiv.org/show-email/f0dbc952/2608.10910)\]  
**\[v1\]** Tue, 11 Aug 2026 13:30:47 UTC (519 KB)

[Which authors of this paper are endorsers?](https://arxiv.org/auth/show-endorsers/2608.10910) | Disable MathJax ([What is MathJax?](https://info.arxiv.org/help/mathjax.html))
