X-ray absorption branching ratio in actinides: LDA plus DMFT approach

被引：32

作者：

Shim, J. H. ^{[1
]}

Haule, K. ^{[1
]}

Kotliar, G. ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA

来源：

EPL | 2009年 / 85卷 / 01期

基金：

美国国家科学基金会;

关键词：

MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; SUM-RULES; DELTA-PU; SPECTROSCOPY; PLUTONIUM; VALENCE; SYSTEMS;

D O I：

10.1209/0295-5075/85/17007

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

To investigate the X-ray absorption (XAS) branching ratio from the core 4d to valence 5f states, we set up a theoretical framework by using a combination of density functional theory in the Local Density Approximation and Dynamical Mean-Field Theory (LDA + DMFT), and apply it to several actinides. The results of the LDA + DMFT reduces to the band limit for itinerant systems and to the atomic limit for localized f electrons, meaning a spectrum of 5f itinerancy can be investigated. Our results provides a consistent and unified view of the XAS branching ratio for all elemental actinides, and is in good overall agreement with experiments. Copyright (C) EPLA, 2009

引用

页数：5

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