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Persistent URL http://purl.org/net/epubs/work/55345
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Record Id 55345
Title Self-interaction corrected local spin density calculations of actinides
Contributors
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 URI(s) Local file(s) Year
Journal Article IOP Con Ser: Mater Sci Eng 9, no. 1 (2010): 012084. doi:10.1088/1757-899X/9/1/012084 2010