Cancellation of spin and orbital magnetic moments in (delta)-Pu: theory

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Density functional theory (DFT), in conjunction with the fixed-spin-moment (FSM) method, spin-orbit coupling (SO), and orbital polarization (OP), is shown to retain key features of the conventional DFT treatment of {delta}-Pu while at the same time not producing the substantial net magnetic moments commonly predicted by this theory. It is shown that when a small adjustment of the spin moment (less than 20%) is allowed, a complete spin- and orbital-moment cancellation occurs which results in a zero net magnetic moment in {delta}-Pu. This minor modification, accomplished by the FSM method, is shown to have a very small effect on the ... continued below

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Soderlind, P June 23, 2006.

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Density functional theory (DFT), in conjunction with the fixed-spin-moment (FSM) method, spin-orbit coupling (SO), and orbital polarization (OP), is shown to retain key features of the conventional DFT treatment of {delta}-Pu while at the same time not producing the substantial net magnetic moments commonly predicted by this theory. It is shown that when a small adjustment of the spin moment (less than 20%) is allowed, a complete spin- and orbital-moment cancellation occurs which results in a zero net magnetic moment in {delta}-Pu. This minor modification, accomplished by the FSM method, is shown to have a very small effect on the calculated total energy as well as the electron density-of-states (DOS). The photoemission spectra (PES), obtained from the DOS of the present model, compares equal or better to measured spectra, than that of two other recent non-magnetic models for {delta}-Pu.

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PDF-file: 16 pages; size: 0.6 Mbytes

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  • Journal Name: Journal of Alloys and Compounds, vol. 444, N/A, October 11, 2007, pp. 93-97; Journal Volume: 444

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  • Report No.: UCRL-JRNL-222432
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 936690
  • Archival Resource Key: ark:/67531/metadc895687

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Office of Scientific & Technical Information Technical Reports

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

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  • June 23, 2006

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 22, 2016, 9:56 p.m.

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Soderlind, P. Cancellation of spin and orbital magnetic moments in (delta)-Pu: theory, article, June 23, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc895687/: accessed December 10, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.