Abstract:The electronic structure properties of the LiBC3 alloy material, which attracts great interest in both lithium-ion batteries and a possibility to use in medical applications, have been studied by means of the theoretical approach with the commercial code FEFF 8.20 in absorption spectroscopy technique. The analysis results revealed that due to the quantum selection rules no strong coupling between neighboring atoms built in the crystal. Moreover, the lithium atoms were determined to weakly bonded to the BC3 sys… Show more
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