Evidence for bond-disproportionation in LiNiO2 from x-ray absorption spectroscopy

R. J. Green; H. Wadati; T. Z. Regier; A. J. Achkar; C. McMahon; J. P. Clancy; H. A. Dabkowska; B. D. Gaulin; G. A. Sawatzky; D. G. Hawthorn

Evidence for bond-disproportionation in LiNiO2 from x-ray absorption spectroscopy

Strongly Correlated Electrons 2020-11-13 v1 Materials Science

Authors: R. J. Green , H. Wadati , T. Z. Regier , A. J. Achkar , C. McMahon , J. P. Clancy , H. A. Dabkowska , B. D. Gaulin , G. A. Sawatzky , D. G. Hawthorn

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Abstract

The electronic structure of LiNiO $_2$ , a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO $_2$ and the related compound NaNiO $_2$ using x-ray absorption spectra (XAS) and quantum many-body calculations. Notably, we use inverse partial fluorescence yield to correctly measure the Ni $L$ -edge XAS, which is inaccurate using conventional methods. We show that the XAS are indicative of a strong Jahn-Teller effect in NaNiO $_2$ and a bond disproportionated state in LiNiO $_2$ , supporting a theory of a high-entropy, glassy disproportionated state that stabilizes charging cycles in LiNiO $_2$ .

Keywords

linio2 x-ray absorption spectroscopy bond disproportionation jahn-teller effect quantum many-body calculations li-ion battery

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@article{arxiv.2011.06441,
  title  = {Evidence for bond-disproportionation in LiNiO2 from x-ray absorption spectroscopy},
  author = {R. J. Green and H. Wadati and T. Z. Regier and A. J. Achkar and C. McMahon and J. P. Clancy and H. A. Dabkowska and B. D. Gaulin and G. A. Sawatzky and D. G. Hawthorn},
  journal= {arXiv preprint arXiv:2011.06441},
  year   = {2020}
}

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5 pages, 3 figures

Evidence for bond-disproportionation in LiNiO2 from x-ray absorption spectroscopy

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