论文标题
X射线吸收光谱中Linio2中键折叠的证据
Evidence for bond-disproportionation in LiNiO2 from x-ray absorption spectroscopy
论文作者
论文摘要
Linio $ _2 $的电子结构是一种有希望的锂离子电池阴极材料，由于其高共价但相关的性质，因此仍然是一个挑战。在这里，我们使用X射线吸收光谱（XAS）和量子多体计算阐明了Linio $ _2 $中的电子结构以及相关的复合NANIO $ _2 $。值得注意的是，我们使用反向荧光产量来正确测量Ni $ l $ - 边缘XAS，使用常规方法不准确。我们表明XAS表示Nanio $ _2 $中的Jahn Teller效应强，并且在Linio $ _2 $中的债券不成比例的状态，这支持了高渗透性，玻璃状，玻璃状不成比例的状态的理论，该状态稳定了Linio $ _2 $中的充电周期。
The electronic structure of LiNiO$_2$, a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO$_2$ and the related compound NaNiO$_2$ using x-ray absorption spectra (XAS) and quantum many-body calculations. Notably, we use inverse partial fluorescence yield to correctly measure the Ni $L$-edge XAS, which is inaccurate using conventional methods. We show that the XAS are indicative of a strong Jahn-Teller effect in NaNiO$_2$ and a bond disproportionated state in LiNiO$_2$, supporting a theory of a high-entropy, glassy disproportionated state that stabilizes charging cycles in LiNiO$_2$.
