Features of the Synthesis and Electronic Structure of LiIr
Victor V. Lozanov, Yaroslav A. Nikiforov, Andrey A. Kistanov, Elena A. Korznikova, Mikhail A. Golosov, Dmitry A. Svintsitskiy, Aleksei V. UtkinAbstract
The partial density of states for LiIr with and without spin–orbit coupling was calculated using the DFT method. It was found that the iridium d-orbitals make the main contribution to the density of states. LiIr intermetallic compound has metal-like properties, and electron transfer occurs from lithium atoms to iridium atoms. An assessment of the Gibbs energy of the reaction Ir(s) + Li(g) = LiIr(s) showed that there is a shift in equilibrium toward the initial reagents at temperatures above 850 K. The compound was synthesized at 800 °C in a tungsten crucible with a molar ratio of Li3N:Ir = 1:1. XPS showed that the Ir 4f lines are indeed shifted to a region of lower binding energy not only during the formation of the Ir(Li) solid solution but also in the LiIr intermetallic compound. It was shown that the intermetallic LiIr compound is unstable and decomposes in the absence of excess lithium nitride.