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arXiv 1005.0885cond-mat.str-elcond-mat.supr-con
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相互作用强度的自洽GW测定:在砷化铁超导体中的应用

Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors

A. Kutepov, K. Haule, S. Y. Savrasov, G. Kotliar

摘要:

我们介绍了第一性原理的方法来确定的电子关联的强度的基础上完全自洽GW近似。该方法提供了一个无缝的接口与动态平均场论,并给出了良好的研究相关材料,如NiO的结果。应用于最近发现的砷化铁材料,它解释了在光学和光电发射中观察到的显著相关特征,同时解释了在X射线吸收实验和其他高能光谱中没有可见卫星的原因。

英文摘要:

We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self consistent GW approximation. The approach provides a seamless interface with dynamical mean field theory, and gives good results for well studied correlated materials such as NiO. Applied to the recently discovered iron arsenide materials, it accounts for the noticeable correlation features observed in optics and photoemission while explaining the absence of visible satellites in X-ray absorption experiments and other high energy spectroscopies.

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