Compton scattering study of strong orbital delocalization in a LiNiO2 cathode

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.