Self-interaction corrected local spin density calculations of actinides

被引：2

作者：

Petit, L. ^{[1
,2
]}

Svane, A. ^{[2
]}

Szotek, Z. ^{[1
]}

Temmerman, W. M. ^{[1
]}

Stocks, G. M. ^{[3
]}

机构：

[1] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[3] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

来源：

ACTINIDES 2009 | 2010年 / 9卷

关键词：

DELTA-PU; MAGNETIC-MOMENT; PLUTONIUM; ELECTRONS;

D O I：

10.1088/1757-899X/9/1/012084

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2.

引用

页数：9

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