XAFS calculations of Nd-substituted LiFeO2 material

摘要: LiFeO2 (LFO) is a well-known battery cathode material with its popular use in commercial batteries. In this study, Nd3+ ions were substituted in Fe3+ ions coordination to probe the electronic interplay between the 3d and 4f levels and their electronic influence on each other. The electronic properties of the LFO material with rare earth Nd-substitution were studied according to the general formula;" LiFe1-xNdxO2", where x has values of 0.00, 0.10, and 0.20, respectively. Apart from the transition metals, the lanthanide Nd3+ ion has unoccupied 4f levels that can provide convenient quantum symmetries for the d-levels and electrons to build up a playground for the electronic interplay. The study was carried by the x-ray absorption fine structure (XAFS) spectroscopy calculations. The results showed a possible application of Nd-substitution can yield better cathode properties in Li-ion battery devices.