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Theory of the insulator ground state of the plutonium monochalcogenides: An LDA plus DMFT investigation
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2010 (English)In: ACTINIDES 2009 / [ed] Rao L, Tobin JG, Shuh DK, 2010, Vol. 9, no 1Conference paper, Published paper (Refereed)
Abstract [en]

The electronic structures and Kondo insulator state of the Pu monochalcogenides are computationally investigated, using the local density approximation (LDA), the LDA+U and dynamical mean field theory (LDA+DMFT) methods. We show that an enhanced hybridization of the Pu-5f state with the conduction bands occurs through the dynamical effect in the DMFT, which leads to the effective formation of a small energy gap around the Fermi level. Our LDA+DMFT calculations explain quantitatively the anomalous energy gap enhancement under pressure, observed for PuTe. The peculiar change of the energy gap of PuTe with pressure is found to result from a subtle crossover in the k-dispersion of the lowest excited states.

Place, publisher, year, edition, pages
2010. Vol. 9, no 1
Series
IOP Conference Series-Materials Science and Engineering, ISSN 1757-8981 ; Vol.9; Iss.1
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:uu:diva-148667DOI: 10.1088/1757-899X/9/1/012086ISI: 000285500700086OAI: oai:DiVA.org:uu-148667DiVA: diva2:402629
Conference
Actinides Conference San Francisco, CA, JUL 12-17, 2009
Available from: 2011-03-09 Created: 2011-03-09 Last updated: 2012-03-26Bibliographically approved

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Oppeneer, Peter M.

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