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首页> 外文期刊>Physical review >Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra
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Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra

机译：X射线光发射光谱中电荷转移卫星的实时累积量方法

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摘要

X-ray photoemission spectra generally exhibit satellite features beyond the main peak due to many-body excitations. However, the satellites associated with charge-transfer excitations in correlated materials have proved difficult to calculate from first principles and their interpretation has been controversial. Here we show that these satellites can be attributed to local density fluctuations in response to a suddenly created core hole. Our approach is based on a cumulant representation of the core-hole Green's function with a real-time, time-dependent density functional theory calculation of the cumulant. This approach includes effects that cannot be accounted for by cluster methods and yields a direct real-space, real-time interpretation. Illustrative results for TiC>2 and NiO are in good agreement with XPS experiment.
机译：由于多体激发，X射线光发射光谱通常表现出超出主峰的卫星特征。然而，与相关材料中的电荷转移激发相关的卫星已被证明很难根据第一原理进行计算，并且其解释也存在争议。在这里，我们表明，这些卫星可以归因于对突然形成的岩心洞的局部密度波动。我们的方法是基于对核孔格林函数的累积表示，并对累积量进行实时，随时间变化的密度泛函理论计算。这种方法所包含的效果是无法通过聚类方法解决的，并且可以直接进行实时的实时解释。 TiC> 2和NiO的说明性结果与XPS实验非常吻合。

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