Compton scattering study of strong orbital delocalization in a LiNiO2 cathode
| dc.contributor.author | Kothalawala, Veenavee Nipunika | |
| dc.contributor.author | Suzuki, Kosuke | |
| dc.contributor.author | Nokelainen, Johannes | |
| dc.contributor.author | Hyvönen, Arttu | |
| dc.contributor.author | Makkonen, Ilja | |
| dc.contributor.author | Barbiellini, Bernardo | |
| dc.contributor.author | Hafiz, Hasnain | |
| dc.contributor.author | Tynjälä, Pekka | |
| dc.contributor.author | Laine, Petteri | |
| dc.contributor.author | Välikangas, Juho | |
| dc.contributor.author | Hu, Tao | |
| dc.contributor.author | Lassi, Ulla | |
| dc.contributor.author | Takano, Kodai | |
| dc.contributor.author | Tsuji, Naruki | |
| dc.contributor.author | Amada, Yosuke | |
| dc.contributor.author | Devi, Assa Aravindh Sasikala | |
| dc.contributor.author | Alatalo, Matti | |
| dc.contributor.author | Sakurai, Yoshiharu | |
| dc.contributor.author | Sakurai, Hiroshi | |
| dc.contributor.author | Bansil, Arun | |
| dc.date.accessioned | 2024-05-15T08:33:23Z | |
| dc.date.available | 2024-05-15T08:33:23Z | |
| dc.date.issued | 2024 | |
| dc.identifier.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. <i>Physical Review B</i>, <i>109</i>(3), Article 035139. <a href="https://doi.org/10.1103/PhysRevB.109.035139" target="_blank">https://doi.org/10.1103/PhysRevB.109.035139</a> | |
| dc.identifier.other | CONVID_213513990 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/94839 | |
| dc.description.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. | en |
| dc.format.mimetype | application/pdf | |
| dc.language.iso | eng | |
| dc.publisher | American Physical Society (APS) | |
| dc.relation.ispartofseries | Physical Review B | |
| dc.rights | In Copyright | |
| dc.title | Compton scattering study of strong orbital delocalization in a LiNiO2 cathode | |
| dc.type | article | |
| dc.identifier.urn | URN:NBN:fi:jyu-202405153609 | |
| dc.contributor.laitos | Kokkolan yliopistokeskus Chydenius | fi |
| dc.contributor.laitos | Kokkola University Consortium Chydenius | en |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
| dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.relation.issn | 2469-9950 | |
| dc.relation.numberinseries | 3 | |
| dc.relation.volume | 109 | |
| dc.type.version | publishedVersion | |
| dc.rights.copyright | ©2024 American Physical Society | |
| dc.rights.accesslevel | openAccess | fi |
| dc.subject.yso | douppaus (puolijohdetekniikka) | |
| dc.subject.yso | sähkökemia | |
| dc.subject.yso | elektrodit | |
| dc.subject.yso | nikkeli | |
| dc.subject.yso | litiumioniakut | |
| dc.format.content | fulltext | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p38924 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p8093 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p14077 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p19926 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p29358 | |
| dc.rights.url | http://rightsstatements.org/page/InC/1.0/?language=en | |
| dc.relation.doi | 10.1103/PhysRevB.109.035139 | |
| jyx.fundinginformation | 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. | |
| dc.type.okm | A1 |
Aineistoon kuuluvat tiedostot
Aineisto kuuluu seuraaviin kokoelmiin
Ellei muuten mainita, aineiston lisenssi on In Copyright