New insights into the electronic structure of α-U and δ-Pu

被引:6
作者
Kutepov, A. L. [1 ]
Tobin, J. G. [2 ,3 ]
Yu, S-W [4 ]
Chung, B. W. [4 ]
Roussel, P. [5 ]
机构
[1] 5 Carriage Ln, Roxbury, CT 06783 USA
[2] Univ Wisconsin, Dept Phys, Oshkosh, WI 54901 USA
[3] Univ Wisconsin, Dept Chem, Oshkosh, WI 54901 USA
[4] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
[5] AWE PLC, Reading RG7 4PR, Berks, England
关键词
GW approximation; vertex correction; GW plus DMFT; STATE PROPERTIES; FINE-STRUCTURE; URANIUM; 5F; SPECTROSCOPY; PLUTONIUM; VALENCE;
D O I
10.1088/1361-648X/ad00f6
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
This work presents the results of a theoretical study of the electronic structure of two actinide metals, alpha-U and delta-Pu. We compare our ab-initio results obtained with the recently developed self-consistent Vertex corrected GW approach with previously published experimental measurements such as photo-electron spectroscopy, for the occupied density of states, and bremsstralung isochromat spectroscopy (BIS) and inverse photo-electron spectroscopy (IPES), for the unoccupied density of states. Our ab-initio approach includes all important relativistic effects (it is based on Dirac's equation) and it represents the first application of the Vertex corrected GW approach in the physics of actinides. Overall, our theoretical results are in good agreement with the experimental data, which supports the level of approximations which our theoretical method is based upon. By comparing our vertex corrected GW results with our results obtained with less sophisticated approaches (local density approximation and self-consistent GW) we differentiate the strength of correlation effects in Uranium and Plutonium. Also, our theoretical results allow us to elucidate the subtle differences between the previously published experimental BIS and IPES data on the unoccupied density of states in alpha-U.
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页数:14
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