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High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory
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2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 6, 060301- p.Article in journal (Refereed) Published
Abstract [en]

A microscopic explanation for temperature stabilization of the body-centered cubic (bcc) phase in the actinide metals is proposed. We show that for a prototype actinide, uranium, phonon-phonon interaction promotes bcc gamma-U when heated, even though at low temperatures, it is mechanically a strongly unstable phase. Utilizing the recently developed self-consistent ab initio lattice dynamics (SCAILD) scheme in conjunction with highly accurate and fully relativistic density functional theory we obtain phonon dispersion and density of states that compare well with data acquired from inelastic neutron-scattering experiments. The investigation thus establishes that high-temperature lattice dynamics can be modeled from ab initio theory even for complex materials with substantial electron correlation including the actinides.

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2012. Vol. 85, no 6, 060301- p.
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Physical Sciences
URN: urn:nbn:se:uu:diva-171668DOI: 10.1103/PhysRevB.85.060301ISI: 000300934300001OAI: oai:DiVA.org:uu-171668DiVA: diva2:512258
Available from: 2012-03-27 Created: 2012-03-25 Last updated: 2012-03-27Bibliographically approved

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Souvatzis, PetrosEriksson, Olle
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