Atomic and electronic structures of Li4Ti5O12/Li7Ti5O12 (001) interfaces by first-principles calculations
作者： Shingo Tanaka , Mitsunori Kitta , Tomoyuki Tamura , Yasushi Maeda , Tomoki Akita
DOI: 10.1007/S10853-014-8102-X
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摘要: We have performed density-functional theory calculations for Li4Ti5O12/Li7Ti5O12 (LTO/Li-LTO) interfaces and made a detailed analysis of the local atomic electronic structures. In bulk regions supercell, structures are well reproduced to be similar those LTO Li-LTO crystals. The present (001) interface models show abrupt structural changes between cubic spinel-based ordered rock-salt phases, while there occur no substantial strains around due little volume change or lattice mismatch. Thus, calculated interfacial energy is very small. O–K electron energy-loss near-edge structure/X-ray adsorption structure (ELNES/XANES) spectra in crystals, edge at two kinds specific shapes, differently from simple superposition spectra. preferential occurrence can understood Li diffusion along [110] direction small energy.
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