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• W2956603144 endingPage "136598" @default.
• W2956603144 startingPage "136598" @default.
• W2956603144 abstract "• Na 3 LiTi 5 O 12 has a similar electronic structure to that of Li 4 Ti 5 O 12 . • The structure of Na 3 LiTi 5 O 12 is more distorted than Li 4 Ti 5 O 12 . • Both the similarity and the difference originate from the ionicity of alkali metals. • The qualitative results did not depend on the calculation methods. • Na 3 LiTi 5 O 12 will be used as an anode for Na-ion batteries. To investigate the potential of the recently reported spinel-type Na 3 LiTi 5 O 12 (NTO) phase as a battery anode, its geometric and electronic structures were clarified and compared with those of Li 4 Ti 5 O 12 (LTO), which is a well-known oxide anode material for Li-ion batteries. The lattice constant of NTO was calculated to be larger than that of LTO, whereas the corresponding electronic structures were similar. This result implies that similarly to LTO, NTO is well suited for use as an anode material and is expected to be a good candidate for the anodes of Na-ion batteries." @default.
• W2956603144 created "2019-07-23" @default.
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• W2956603144 date "2019-09-01" @default.
• W2956603144 modified "2023-09-24" @default.
• W2956603144 title "A comparative study of Na3LiTi5O12 and Li4Ti5O12: Geometric and electronic structures obtained by density functional theory calculations" @default.
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• W2956603144 doi "https://doi.org/10.1016/j.cplett.2019.136598" @default.
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