Correlation-induced anomalies and extreme sensitivity in fcc-PU1

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We have used GGA + U density functional theory to study the effects of correlation on the properties offcc-Pu. We found that the structural and elastic properties offcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.1 eV ofthe U parameter, the equilibrium lattice constants offcc-Pu can change from 0.44 to 0.47 nm. While the bulk modulus can drop by a factor of5 to 10. The pressure derivative, dB/dp, ofthe bulk modulus can rise dramatically from 5 to 16 and then drop to a negative value before recovering to a more normal value. These observations are ... continued below

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Chen, Shao-ping January 1, 2009.

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We have used GGA + U density functional theory to study the effects of correlation on the properties offcc-Pu. We found that the structural and elastic properties offcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.1 eV ofthe U parameter, the equilibrium lattice constants offcc-Pu can change from 0.44 to 0.47 nm. While the bulk modulus can drop by a factor of5 to 10. The pressure derivative, dB/dp, ofthe bulk modulus can rise dramatically from 5 to 16 and then drop to a negative value before recovering to a more normal value. These observations are partially supported by existing experiments and the prediction of a negative dB/dp needs to be tested in future experiments.

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  • Journal Name: Philosophical Magazine; Journal Volume: 89; Journal Issue: 22

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  • Report No.: LA-UR-09-01035
  • Report No.: LA-UR-09-1035
  • Grant Number: AC52-06NA25396
  • DOI: 10.1080/14786430902791755 | External Link
  • Office of Scientific & Technical Information Report Number: 956441
  • Archival Resource Key: ark:/67531/metadc929780

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Office of Scientific & Technical Information Technical Reports

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Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • January 1, 2009

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  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 5:45 p.m.

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Chen, Shao-ping. Correlation-induced anomalies and extreme sensitivity in fcc-PU1, article, January 1, 2009; [New Mexico]. (digital.library.unt.edu/ark:/67531/metadc929780/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.