XAFS Calculations of Nd-Substituted LiFeO2 Material


  • Selen Gunaydin School of Graduate Programs, Tarsus University, Tarsus, Turkey
  • Osman Murat Ozkendir School of Graduate Programs, Tarsus University, Tarsus, Turkey AND Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkey https://orcid.org/0000-0003-3749-5441




Crystal structure, Electronic structure, Li-ion batteries, Absorption spectroscopy


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.


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How to Cite

Gunaydin, S., & Ozkendir, O. M. (2020). XAFS Calculations of Nd-Substituted LiFeO2 Material. Lab-in-Silico, 1(2), 56–60. https://doi.org/10.22034/labinsilico20012056



Original Research Article