Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

被引：40

作者：

Soederlind, P. ^{[1
]}

Sadigh, B. ^{[1
]}

Lordi, V. ^{[1
]}

Landa, A. ^{[1
]}

Turchi, P. E. A. ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

JOURNAL OF NUCLEAR MATERIALS | 2014年 / 444卷 / 1-3期

关键词：

URANIUM; ACTINIDES; ELEMENTS; WAVE;

D O I：

10.1016/j.jnucmat.2013.10.021

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We address a recently communicated conception that spin-orbit interaction and strong electron correlations are important for the metal fuel U-Zr system. Here, we show that (i) relativistic effects only marginally correct the uranium metal equation-of-state and (ii) addition of onsite Coulomb repulsion leads to an unphysical magnetic ground state of the body-centered cubic (gamma) phase and a grossly overestimated equilibrium volume. Consequently, LSDA + U is deemed unsuitable for describing the electronic structure of the U-Zr system. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：356 / 358

页数：3

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