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arXiv 2111.08752cond-mat.mtrl-scicond-mat.str-el
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用自洽顶点校正GW方法和X射线发射光谱研究离域$α$ -U和定域$δ$ -Pu的相对论5 f电子结构

The relativistic 5f electronic structure of delocalized $α$-U and localized $δ$-Pu from the self consistent vertex corrected GW approach and X-ray Emission Spectroscopy

A. L. Kutepov, J. G. Tobin, S. -W. Yu, B. W. Chung, P. Roussel, S. Nowak, R. Alonso-Mori, T. Kroll, D. Nordlund, T. -C. Weng, D. Sokaras

摘要:

采用最近发展起来的自洽顶点修正GW方法计算了离域$α$ -U和定域$δ$ -Pu的5 f电子结构,每一个计算结果都得到了直接和反向光电子能谱实验方法的证实. Tender X射线发射光谱(XES)是对5 f电子结构的一种新的应用,它被用于实验证明$α$ -U中5 f离域的存在。

英文摘要:

The recently developed self-consistent vertex corrected GW method is used to calculate the 5f electronic structure in delocalized $α$-U and localized $δ$-Pu, each of which is confirmed by the historical experimental approaches of direct and inverse photoemission. Tender X-Ray Emission Spectroscopy (XES), in a novel application to 5f electronic structure, is used to experimentally prove the existence of 5f delocalization in $α$-U.

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