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松浦 直人*; 藤原 靖幸*; 森分 博紀*; 尾原 幸治*; 川北 至信
Physical Review B, 104(9), p.094305_1 - 094305_7, 2021/09
被引用回数:5 パーセンタイル:44.86(Materials Science, Multidisciplinary)Quasielastic neutron scattering (QENS) measurements combined with first principles based molecular dynamics calculations were conducted to study the dynamics of Li ions in a solid-state electrolyte LaLiTiO (LLTO) with . By using a large Li-enriched single crystal sample, a QENS signal was clearly observed along the three principal axes [110], [111], and [001] at a temperature () of 600 K. Wave vector dependence of the linewidth of the QENS signal along each direction was explained well using the Chudley-Elliot model for jumps between the A sites of the perovskite lattice through the bottleneck square, which was also supported by molecular dynamics calculations. The estimated self-diffusion coefficient of Li () in the ab plane was slightly larger than that along the c axis, suggesting quasi-isotropic diffusion, that is, the three-dimensional diffusion of Li ions. The decrease in with decreasing was reasonably explained by a thermal activation process with the activation energy determined from ionic-conductivity measurements. Furthermore, the estimated values of the self-diffusion coefficient are comparable to those in the sulfide-based Li ion conductor, LiPS, with 10 times larger ionic conductivity, which clarifies how to understand the Li conduction mechanism in LLTO and LiPS in a unified manner.
塚田 慎也*; 藤井 康裕*; 米田 安宏; 森分 博紀*; 小西 綾子*; 秋重 幸邦*
Physical Review B, 97(2), p.024116_1 - 024116_7, 2018/02
被引用回数:19 パーセンタイル:65.6(Materials Science, Multidisciplinary)BaTiOは強誘電的相転移温度が743Kの強誘電体で、分極方位が結晶学的に1軸に制限されているため、Uniaxal ferroelectricsとも呼ばれる。このBaTiOの相転移挙動を明らかにするために短距離レンジから長距離レンジに渡る構造解析を放射光X線回折で、また格子ダイナミクスをラマン分光法を用いて観察を行った。実験的結果と第一原理計算の結果から、BaTiOの相転移を理解することができた。すなわち、TiO八面体ユニット中のTiの振動モードの凍結によって空間群が常誘電体のから強誘電体のへと変化することがわかった。