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Computational modeling of actinide materials and complexes

Published online by Cambridge University Press:  31 January 2011

Per Söderlind ,
G. Kotliar ,
K. Haule ,
P. M. Oppeneer  and
D. Guillaumont
Per Söderlind
Affiliation:
Condensed Matter and Materials Division, Lawrence Livermore National Laboratory; [email protected]
G. Kotliar
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA; kotliar_AT_physics.rutgers.edu
K. Haule
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA; [email protected]
P. M. Oppeneer
Affiliation:
Uppsala University, SE-75120 Uppsala, Sweden; [email protected]
D. Guillaumont
Affiliation:
French Atomic Energy Commission, Marcoule, France; [email protected]
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Abstract

In spite of being rare, actinide elements provide the building blocks for many fascinating condensed-matter systems, both from an experimental and theoretical perspective. Experimental observations of actinide materials are difficult because of rarity, toxicity, radioactivity, and even safety and security. Theory, on the other hand, has its own challenges. Complex crystal and electronic structures are often encountered in actinide materials, as well as pronounced electron correlation effects. Consequently, theoretical modeling of actinide materials and their 5f electronic states is very difficult. Here, we review recent theoretical efforts to describe and sometimes predict the behavior of actinide materials and complexes, such as phase stability including density functional theory (DFT), DFT in conjunction with an additional Coulomb repulsion U (DFT+U), and DFT in combination with dynamical mean-field theory (DFT+DMFT).

Type
Research Article
Information
MRS Bulletin , Volume 35 , Issue 11: Emerging areas of actinide science , November 2010 , pp. 883 - 888
Copyright
Copyright © Materials Research Society 2010

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