Electronic response of LiMnO2 using Compton spectroscopy and ab-initio calculations

LiMnO2 is a promising oxide for sustainable cathodes in lithium-ion batteries. Present first-ever measurement of electron momentum densities (EMDs) of LiMnO2 using 100 mCi241 Am Compton spectrometer is compared with theoretical CPs deduced using the linear combination of atomic orbitals (LCAO) method. It is observed that LCAO-DFT (LDA-PZ) based EMDs are in marginally better agreement with experimental CP. The density of states (DOS) show dominating hybridization between O-2p and Mn-3d states and are found to play a crucial role in deciding the electronic response, however the major contribution near Fermi level is found due to 3d electrons of Mn.