2024

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

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.