Abstract
Electronic structures and chemical bonding of Li-intercalated and were investigated by using discrete variational method as a first-principles molecular-orbital method. structure is the equilibrium structure for , which is widely used as a commercial cathode material for lithium secondary battery. The study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. The average voltage of lithium intercalation was calculated using pseudopotential method and the average intercalation voltage of was higher than that of . It can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anions in as well as . The Mulliken charge, which means the ionicity of Li atom, was approximately 0.12 in and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. One the other hands, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized. The BOP, the covalency between Ti and O, was 0.181 in . Because of high ionicity of Li and the weak covalency between Ti and the nearest anion, has a higher intercalation voltage than that of .
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