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 editors: Kothalawala, Veenavee Nipunika; Suzuki, Kosuke; Nokelainen, Johannes; Hyvönen, Arttu; Makkonen, Ilja; Barbiellini, Bernardo; Hafiz, Hasnain; Tynjälä, Pekka; Laine, Petteri; Välikangas, Juho; et al.
Journal or series: Physical Review B
ISSN: 2469-9950
eISSN: 2469-9969
Publication year: 2024
Publication date: 17/01/2024
Volume: 109
Issue number: 3
Article number: 035139
Publisher: American Physical Society (APS)
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1103/PhysRevB.109.035139
Publication open access: Not open
Publication channel open access:
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/94839
Publication is parallel published: https://arxiv.org/abs/2401.11743
Abstract
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.
Keywords: electrodes; doping (semiconductor technology); nickel; lithium-ion batteries; electrochemistry
Contributing organizations
Ministry reporting: Yes
VIRTA submission year: 2024
Preliminary JUFO rating: 2
