A1 Journal article (refereed)
Compton scattering study of strong orbital delocalization in a LiNiO2 cathode (2024)

Kothalawala, V. N., Suzuki, K., Nokelainen, J., Hyvönen, A., Makkonen, I., Barbiellini, B., Hafiz, H., Tynjälä, P., Laine, P., Välikangas, J., Hu, T., Lassi, U., Takano, K., Tsuji, N., Amada, Y., Devi, A. A. S., Alatalo, M., Sakurai, Y., Sakurai, H., & Bansil, A. (2024). Compton scattering study of strong orbital delocalization in a LiNiO2 cathode. Physical Review B, 109(3), Article 035139. https://doi.org/10.1103/PhysRevB.109.035139

JYU authors or editors

Publication details

All authors or editorsKothalawala, Veenavee Nipunika; Suzuki, Kosuke; Nokelainen, Johannes; Hyvönen, Arttu; Makkonen, Ilja; Barbiellini, Bernardo; Hafiz, Hasnain; Tynjälä, Pekka; Laine, Petteri; Välikangas, Juho; et al.

Journal or seriesPhysical Review B



Publication year2024

Publication date17/01/2024


Issue number3

Article number035139

PublisherAmerican Physical Society (APS)

Publication countryUnited States

Publication languageEnglish


Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/94839

Publication is parallel publishedhttps://arxiv.org/abs/2401.11743


Cobalt is used in Li-ion batteries, but it is expensive and could be replaced by nickel to deliver better performance at a lower cost. With this motivation, we discuss how the character of redox orbitals of LiNiO2 can be ascertained through x-ray Compton scattering measurements combined with parallel first-principles simulations. Our analysis reveals the nature of hole states in Li-doped NiO resulting from the hybridization of O2p and Ni3d orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials.

Keywordselectrodesdoping (semiconductor technology)nickellithium-ion batterieselectrochemistry

Contributing organizations

Ministry reportingYes

Reporting Year2024

Preliminary JUFO rating2

Last updated on 2024-15-06 at 00:47