Phonon and magnetic structure in δplutonium from densityfunctional theory
We present phonon properties of plutonium metal obtained from a combination of densityfunctionaltheory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasirandom atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical meanfield theory. The densityfunctional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbitalorbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasirandom structure and (ii) the disorderedlocalmoment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutronscattering experiments.
 Authors:

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 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Publication Date:
 Report Number(s):
 LLNLJRNL676061
Journal ID: ISSN 20452322
 Grant/Contract Number:
 AC5207NA27344
 Type:
 Accepted Manuscript
 Journal Name:
 Scientific Reports
 Additional Journal Information:
 Journal Volume: 5; Journal ID: ISSN 20452322
 Publisher:
 Nature Publishing Group
 Research Org:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Electronic properties and materials; Magnetic materials
 OSTI Identifier:
 1262182
Söderlind, Per, Zhou, F., Landa, A., and Klepeis, J. E.. Phonon and magnetic structure in δplutonium from densityfunctional theory. United States: N. p.,
Web. doi:10.1038/srep15958.
Söderlind, Per, Zhou, F., Landa, A., & Klepeis, J. E.. Phonon and magnetic structure in δplutonium from densityfunctional theory. United States. doi:10.1038/srep15958.
Söderlind, Per, Zhou, F., Landa, A., and Klepeis, J. E.. 2015.
"Phonon and magnetic structure in δplutonium from densityfunctional theory". United States.
doi:10.1038/srep15958. https://www.osti.gov/servlets/purl/1262182.
@article{osti_1262182,
title = {Phonon and magnetic structure in δplutonium from densityfunctional theory},
author = {Söderlind, Per and Zhou, F. and Landa, A. and Klepeis, J. E.},
abstractNote = {We present phonon properties of plutonium metal obtained from a combination of densityfunctionaltheory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasirandom atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical meanfield theory. The densityfunctional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbitalorbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasirandom structure and (ii) the disorderedlocalmoment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutronscattering experiments.},
doi = {10.1038/srep15958},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {2015},
month = {10}
}