固体電解質Li₁₀GeP₂S₁₂におけるイオン間相互作用の解明：

単結晶中性子回折と第一原理計算によるアプローチ

抄録

Li superionic conductor such as Li₁₀GeP₂S₁₂ is expected for its application as solid electrolyte in all-solid-state lithium-ion secondary battery, which has potential to improve the operational temperature range and rate characteristic, in comparison with conventional battery. As a result, there has been a growing interest for basic understanding of the conduction mechanism in Li-superionic conductors. We investigated Li₁₀GeP₂S₁₂ based on syntheses of large single crystals, low-temperature single crystal neutron diffraction experiments, AC impedance measurements using single crystals and first-principles calculations. Consequently, we found that a correlated migration of Li ions governs the overall Li-ion conduction in Li₁₀GeP₂S₁₂.