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Computational modeling of actinide materials and complexes
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2010 (English)In: MRS bulletin, ISSN 0883-7694, E-ISSN 1938-1425, Vol. 35, no 11, 883-888 p.Article in journal (Refereed) Published
Abstract [en]

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)

Place, publisher, year, edition, pages
2010. Vol. 35, no 11, 883-888 p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-139388ISI: 000284861500014OAI: oai:DiVA.org:uu-139388DiVA: diva2:381310
Available from: 2010-12-27 Created: 2010-12-23 Last updated: 2017-12-11Bibliographically approved

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Oppeneer, Peter M.

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