Compton scattering study of strong orbital delocalization in a LiNiO$_2$ cathode
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arXiv
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| Main Authors: | , , , , , , , , , , , , , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916101184552960 |
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| author | 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 |
| author_facet | 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 |
| contents | 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 LiNiO$_2$ 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 2$p$ and Ni 3$d$ orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_11743 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Compton scattering study of strong orbital delocalization in a LiNiO$_2$ 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 Materials Science 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 LiNiO$_2$ 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 2$p$ and Ni 3$d$ orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials. |
| title | Compton scattering study of strong orbital delocalization in a LiNiO$_2$ cathode |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.11743 |