Pressure-induced changes in the electronic structure of americium metal

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We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV ... continued below

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Soderlind, P; Moore, K T; Landa, A & Bradley, J A February 25, 2011.

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We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a non-trivial fashion on 5f band position and occupation relative to the spd valence bands.

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PDF-file: 24 pages; size: 0.5 Mbytes

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  • Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 84

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  • Report No.: LLNL-JRNL-471954
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 1030213
  • Archival Resource Key: ark:/67531/metadc833611

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • February 25, 2011

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  • May 19, 2016, 3:16 p.m.

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  • Nov. 30, 2016, 6:10 p.m.

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Soderlind, P; Moore, K T; Landa, A & Bradley, J A. Pressure-induced changes in the electronic structure of americium metal, article, February 25, 2011; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc833611/: accessed November 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.