Structural Transition of Li2RuO3 Induced by Molecular-Orbit Formation
Structural Transition of Li2RuO3 Induced by Molecular-Orbit Formation
复制标题
DOI：
10.1143/jpsj.78.094706
复制
发表时间：
2009-04
影响因子：
1.7
通讯作者：
Y. Miura;M. Sato;Y. Yamakawa;Tatsuro Habaguchi;Y. Ono
中科院分区：
文献类型：
--
作者：
Y. Miura;M. Sato;Y. Yamakawa;Tatsuro Habaguchi;Y. Ono
赝蜂窝体体系Li 2 RuO 3 在温度T = T c ∼540 K 下表现出二级转变为低T 非磁性相，并具有显着的晶格畸变，形成Ru-Ru 对。对于该系统，我们使用广义梯度近似（GGA）计算了高T相和低T相中的能带结构，发现计算结果可以自然地解释在低T相中观察到的绝缘行为。通过与计算的色散曲线的紧束缚拟合获得的 Ru 4 d t 2g 带的详细特征清楚地表明结构转变是由 Ru-Ru 分子轨道的形成驱动的，正如我们之前的实验研究中所提出的。
A pseudo honeycomb system Li 2 RuO 3 exhibits a second-order-like transition at temperature T = T c ∼540 K to a low- T nonmagnetic phase with a significant lattice distortion forming Ru–Ru pairs. For this system, we have calculated the band structure, using the generalized gradient approximation (GGA) in both the high- and low- T phases, and found that the results of the calculation can naturally explain the insulating behavior observed in the low- T phase. The detailed characters of the Ru 4 d t 2g bands obtained by the tight-binding fit to the calculated dispersion curves show clear evidence that the structural transition is driven by the formation of the Ru–Ru molecular orbit, as proposed in our previous experimental studies.