DFT and XAS in TM oxides

A schematic of the cathode elements plotted against intensity and excitation energy

In the paper 'Atomistic interpretation of the oxygen K-edge X-ray absorption spectra of layered Li-ion battery cathode materials', published in Chemistry of Materials, the authors* used density functional theory (DFT) to interpret the O K-edge X-ray absorption spectra (XAS) of layered Li transition metal (TM) oxides.

This foundational work helps to establish the extent to which DFT can be used to bridge the interpretation gap between experimental spectroscopic signatures and ab initio methods, describing complex battery materials such as lithium nickel manganese cobalt oxides.

The authors were led by Namrata Ramesh of this department, in collaboration with Oxford Materials, the University of Cambridge, the University of Dundee, The Faraday Institution, the University of York and the University of Birmingham.