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We report a first-principles study of defect thermodynamics and transport inspinel-type lithium manganese oxide LiMn$_2$O$_4$, an important lithium-ionbattery electrode material, using density-functional theory and theHeyd-Scuseria-Ernzerhof screened hybrid functional. We find that intrinsicpoint defects in LiMn$_2$O$_4$ have low formation energies and hence can occurwith high concentrations. The electronic conduction proceeds via hopping ofsmall polarons and the ionic conduction occurs via lithium vacancy and/orinterstitialcy migration mechanisms. The total conductivity is dominated by theelectronic contribution. LiMn$_2$O$_4$ is found to be prone to lithiumover-stoichiometry, i.e., lithium excess at the manganese sites, andMn$^{3+}$/Mn$^{4+}$ disorder. Other defects such as manganese antisites andvacancies and lithium interstitials may also occur in LiMn$_2$O$_4$ samples. Inlight of our results, we discuss possible implications of the defects on theelectrochemical properties and provide explanations for the experimentalobservations and guidelines for defect-controlled synthesis and defectcharacterization.

Understanding the electronic and ionic conduction and lithium over-stoichiometry in LiMn$_2$O$_4$ spinel