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.
@article{arxiv.2401.11743,
title = {Compton scattering study of strong orbital delocalization in a LiNiO$_2$ cathode},
author = {Veenavee Nipunika Kothalawala and Kosuke Suzuki and Johannes Nokelainen and Arttu Hyvönen and Ilja Makkonen and Bernardo Barbiellini and Hasnain Hafiz and Pekka Tynjälä and Petteri Laine and Juho Välikangas and Tao Hu and Ulla Lassi and Kodai Takano and Naruki Tsuji and Yosuke Amada and Assa Aravindh Sasikala Devi and Matti Alatalo and Yoshiharu Sakurai and Hiroshi Sakurai and Arun Bansil},
journal= {arXiv preprint arXiv:2401.11743},
year = {2024}
}