分子轨道形成诱导的Li2RuO3结构转变
Structural Transition of Li2RuO3 Induced by Molecular-Orbit Formation
摘要：
一个伪蜂窝系统Li_2RuO_3在T=Tc=540 K的温度下表现出一个二级的转变，一个低的T ε相与一个显着的晶格畸变形成Ru-Ru对。对于这个系统，我们用广义梯度近似（GGA）计算了高T相和低T相的能带结构，发现计算结果可以很自然地解释低T相的绝缘行为。紧束缚拟合得到的Ru 4d t2 g带的详细特征的计算的色散曲线显示明确的证据表明，结构转变是由形成的Ru-Ru分子轨道，在我们以前的实验研究中提出的。
英文摘要：
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=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 4d t2g 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-orbits, as proposed in our previous experimental studies.
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