Compton scattering study of strong orbital delocalization in a LiNiO2 cathode
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.
Main Authors
Format
Articles
Research article
Published
2024
Series
Subjects
Publication in research information system
Publisher
American Physical Society (APS)
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202405153609Use this for linking
Review status
Peer reviewed
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.109.035139
Language
English
Published in
Physical Review B
Citation
- 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
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Additional information about funding
K.S. was supported by JSPS KAKENHI Grants No. JP19K05519, No. 21KK0095, and No. 22H02103. Compton and magnetic Compton scattering experiments were performed with the approval of JASRI (Proposal No. 2022A1454). Magnetization measurements were performed with the approval of the National Institute of Material Science (NIMS) Open Facility (Proposals No. 22NM8130 and No. 22NM8141). K.S. and Y.A. thank Shigeki Nimori for his support of the magnetization measurements. Part of this work at Northeastern University was supported by the Office of Naval Research Grant No. N00014-23-1-2330, and the work benefited from Northeastern University's Advanced Scientific Computation Center and the Discovery Cluster. The authors wish to acknowledge CSC-IT Centre for Science, Finland, for computational resources.
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