Compton scattering study of strong orbital delocalization in a LiNiO2 cathode
Kothalawala, Veenavee Nipunika; Suzuki, Kosuke; Nokelainen, Johannes; Hyvönen, Arttu; Makkonen, Ilja; Barbiellini, Bernardo; Hafiz, Hasnain; Tynjälä, Pekka; Laine, Petteri; Välikangas, Juho; Hu, Tao; Lassi, Ulla; Takano, Kodai; Tsuji, Naruki; Amada, Yosuke; Devi, Assa Aravindh Sasikala; Alatalo, Matti; Sakurai, Yoshiharu; Sakurai, Hiroshi; Bansil, Arun (2024-01-17)
Kothalawala, Veenavee Nipunika
Suzuki, Kosuke
Nokelainen, Johannes
Hyvönen, Arttu
Makkonen, Ilja
Barbiellini, Bernardo
Hafiz, Hasnain
Tynjälä, Pekka
Laine, Petteri
Välikangas, Juho
Hu, Tao
Lassi, Ulla
Takano, Kodai
Tsuji, Naruki
Amada, Yosuke
Devi, Assa Aravindh Sasikala
Alatalo, Matti
Sakurai, Yoshiharu
Sakurai, Hiroshi
Bansil, Arun
American physical society
17.01.2024
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 LiNiO 2 cathode. Physical Review B, 109(3), 035139. https://doi.org/10.1103/PhysRevB.109.035139
https://rightsstatements.org/vocab/InC/1.0/
©2024 American Physical Society.
https://rightsstatements.org/vocab/InC/1.0/
©2024 American Physical Society.
https://rightsstatements.org/vocab/InC/1.0/
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:oulu-202402051579
https://urn.fi/URN:NBN:fi:oulu-202402051579
Tiivistelmä
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 O 2p and Ni 3d orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials.
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 O 2p and Ni 3d orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials.
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