%0 Journal Article
%T Electronic Structure and Properties of Lithium-Rich Complex Oxides
%J -
%D 2019
%R https://doi.org/10.1021/acsaelm.8b00025
%X High Resolution Image Download MS PowerPoint Slide Lithium-rich complex transition-metal oxides Li2MoO3, Li2RuO3, Li3RuO4, Li3NbO4, Li5FeO4, and Li5MnO4 and their derivatives are of interest for high-capacity battery electrodes. Here, we report a first-principles density-functional theory study of the atomic and electronic structure of these materials using the Heyd¨CScuseria¨CErnzerhof (HSE) screened hybrid functional which treats all orbitals in the materials on equal footing. Dimerization of the transition-metal ions is found to occur in layered Li2MoO3, in both fully lithiated and partially delithiated compounds. The Ru¨CRu dimerization does not occur in fully lithiated Li2RuO3, in contrast to what is commonly believed; Ru¨CRu dimers are, however, found to occur in the presence of neutral lithium vacancies caused by lithium loss during synthesis and/or lithium removal during use. We also analyze the electronic structure of the complex oxides and discuss the delithiation mechanism in these battery electrode materials
%U https://pubs.acs.org/doi/10.1021/acsaelm.8b00025