Compton scattering study of strong orbital delocalization in a LiNiO${}_2$ 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 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.

5 pages, 5 figures

References in corpus (3)

• Calculation of valence electron momentum densities using the projector augmented-wave method
• Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
• Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering