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Persistent URL
http://purl.org/net/epubs/work/55345
Record Status
Checked
Record Id
55345
Title
Self-interaction corrected local spin density calculations of actinides
Contributors
L Petit
,
A Svane
,
Z Szotek
,
WM Temmerman
,
GM Stocks
Abstract
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.
Organisation
CSE
,
STFC
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Language
English (EN)
Type
Details
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Year
Journal Article
IOP Con Ser: Mater Sci Eng
9, no. 1 (2010): 012084.
doi:10.1088/1757-899X/9/1/012084
2010
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