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Localization of 5f electrons and phase transitions in americium

Published online by Cambridge University Press:  26 February 2011

Michel Pénicaud
Michel Pénicaud*
Affiliation:
michel.penicaud@cea.fr, Commissariat a l'energie atomique, DAM - Ile de France, B.P. 12, Bruyeres-le-Chatel, N/A, 91680, France, +33 1 69 26 52 35, +33 1 69 26 70 77
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Abstract

Density-functional electronic calculations have been used to investigate the high-pressure behavior of americium.The phase transitions calculated agree with the recent sequence obtained experimentally under pressure: double hexagonal close packed → face centered cubic → face centered orthorhombic, primitive orthorhombic. In the first three phases the 5f electrons are found localized, only in the fourth phase (Am IV) the 5f electrons are found delocalized. The localization of the 5f electrons is modelled by an anti-ferromagnetic configuration which has a lower energy than the ferromagnetic ones. In this study the complex crystal structures have been fully relaxed.

Keywords

actinidecrystallographic structureelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ01-05
Copyright
Copyright © Materials Research Society 2006

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