Phonon and magnetic structure in δ-plutonium from density-functional theory
We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (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 quasi-random atomic...
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Nature Publishing Group
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4626764/ |
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pubmed-46267642015-11-03 Phonon and magnetic structure in δ-plutonium from density-functional theory Söderlind, Per Zhou, F. Landa, A. Klepeis, J. E. Article We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (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 quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, but the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments. Nature Publishing Group 2015-10-30 /pmc/articles/PMC4626764/ /pubmed/26514238 http://dx.doi.org/10.1038/srep15958 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
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Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
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NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Söderlind, Per Zhou, F. Landa, A. Klepeis, J. E. |
| spellingShingle |
Söderlind, Per Zhou, F. Landa, A. Klepeis, J. E. Phonon and magnetic structure in δ-plutonium from density-functional theory |
| author_facet |
Söderlind, Per Zhou, F. Landa, A. Klepeis, J. E. |
| author_sort |
Söderlind, Per |
| title |
Phonon and magnetic structure in δ-plutonium from density-functional theory |
| title_short |
Phonon and magnetic structure in δ-plutonium from density-functional theory |
| title_full |
Phonon and magnetic structure in δ-plutonium from density-functional theory |
| title_fullStr |
Phonon and magnetic structure in δ-plutonium from density-functional theory |
| title_full_unstemmed |
Phonon and magnetic structure in δ-plutonium from density-functional theory |
| title_sort |
phonon and magnetic structure in δ-plutonium from density-functional theory |
| description |
We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (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 quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, but the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments. |
| publisher |
Nature Publishing Group |
| publishDate |
2015 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4626764/ |
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1613495065373573120 |