Phonon and magnetic structure in δ-plutonium from density-functional theory

Söderlind, Per; Zhou, F.; Landa, A.; Klepeis, J. E.

doi:10.1038/srep15958

Title: Phonon and magnetic structure in δ-plutonium from density-functional theory

Journal Article · Fri Oct 30 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep15958· OSTI ID:1262182

Söderlind, Per ^[1]; Zhou, F. ^[1]; Landa, A. ^[1]; Klepeis, J. E. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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 (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 neutron-scattering experiments.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1262182

Report Number(s):: LLNL-JRNL-676061

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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References (27)

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron Körmann, F.; Dick, A.; Grabowski, B. Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.125104	journal	March 2012
Spin-polarized relativistic linear-muffin-tin-orbital method: Volume-dependent electronic structure and magnetic moment of plutonium Solovyev, I. V.; Liechtenstein, A. I.; Gubanov, V. A. Physical Review B, Vol. 43, Issue 18 https://doi.org/10.1103/physrevb.43.14414	journal	June 1991
$5 f$ -electron Delocalization in Americium Skriver, H. L.; Andersen, O. K.; Johansson, B. Physical Review Letters, Vol. 44, Issue 18 https://doi.org/10.1103/PhysRevLett.44.1230	journal	May 1980
Cerium; Crystal Structure and Position in The Periodic Table Johansson, Börje; Luo, Wei; Li, Sa Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06398	journal	September 2014
A first-principles theory of ferromagnetic phase transitions in metals Gyorffy, B. L.; Pindor, A. J.; Staunton, J. Journal of Physics F: Metal Physics, Vol. 15, Issue 6 https://doi.org/10.1088/0305-4608/15/6/018	journal	June 1985
An Introduction To Compressive Sampling Candes, E. J.; Wakin, M. B. IEEE Signal Processing Magazine, Vol. 25, Issue 2 https://doi.org/10.1109/MSP.2007.914731	journal	March 2008
Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1404.5923	text	January 2014
Temperature dependence of the samarium magnetic form factor in SmCo ₅ Givord, D.; Laforest, J.; Schweizer, J. Journal of Applied Physics, Vol. 50, Issue B3 https://doi.org/10.1063/1.327141	journal	March 1979
Stability of δ-Pu Alloys from First-Principles Theory. Landa, Alex; Soederlind, Per ChemInform, Vol. 34, Issue 28 https://doi.org/10.1002/chin.200328002	journal	July 2003
Calculated Phonon Spectra of Plutonium at High Temperatures Dai, X. Science, Vol. 300, Issue 5621 https://doi.org/10.1126/science.1083428	journal	May 2003
Calculated Bulk Properties of the Actinide Metals Skriver, H. L.; Andersen, O. K.; Johansson, B. Physical Review Letters, Vol. 41, Issue 1 https://doi.org/10.1103/PhysRevLett.41.42	journal	July 1978
The valence-fluctuating ground state of plutonium Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan Science Advances, Vol. 1, Issue 6 https://doi.org/10.1126/sciadv.1500188	journal	July 2015
Density-functional investigation of magnetism in $δ$ -Pu Söderlind, Per; Landa, Alex; Sadigh, Babak Physical Review B, Vol. 66, Issue 20 https://doi.org/10.1103/PhysRevB.66.205109	journal	November 2002
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Electronic properties of f -electron metals using the generalized gradient approximation Söderlind, P.; Eriksson, O.; Johansson, B. Physical Review B, Vol. 50, Issue 11 https://doi.org/10.1103/physrevb.50.7291	journal	September 1994
Density-Functional Calculations of $α$ , $β$ , $γ$ , $δ$ , $δ^{'}$ , and $ϵ$ Plutonium Söderlind, Per; Sadigh, Babak Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.185702	journal	May 2004
Computational modeling of actinide materials and complexes Söderlind, Per; Kotliar, G.; Haule, K. MRS Bulletin, Vol. 35, Issue 11 https://doi.org/10.1557/mrs2010.715	journal	November 2010
Absence of magnetic moments in plutonium Lashley, J. C.; Lawson, A.; McQueeney, R. J. Physical Review B, Vol. 72, Issue 5 https://doi.org/10.1103/PhysRevB.72.054416	journal	August 2005
Compressive sensing as a paradigm for building physics models Nelson, Lance J.; Hart, Gus L. W.; Zhou, Fei Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035125	journal	January 2013
Structural properties of plutonium from first-principles theory Söderlind, Per; Wills, J. M.; Johansson, B. Physical Review B, Vol. 55, Issue 4 https://doi.org/10.1103/PhysRevB.55.1997	journal	January 1997
Elastic properties of Pu metal and Pu-Ga alloys Söderlind, Per; Landa, Alex; Klepeis, J. E. Physical Review B, Vol. 81, Issue 22 https://doi.org/10.1103/PhysRevB.81.224110	journal	June 2010
Phonon Dispersions of fcc -Plutonium-Gallium by Inelastic X-ray Scattering Wong, J. Science, Vol. 301, Issue 5636 https://doi.org/10.1126/science.1087179	journal	August 2003
Chapter 117 Neutron elastic scattering from actinides and anomalous lanthanides Lander, G. H. Lanthanides/Actinides: Physics I https://doi.org/10.1016/s0168-1273(05)80034-0	book	January 1993
The electronic and structural properties of δ-Pu and PuO from the LSDA (GGA)+U method Liu, T.; Cai, T.; Gao, T. Physica B: Condensed Matter, Vol. 405, Issue 17 https://doi.org/10.1016/j.physb.2010.05.073	journal	September 2010
Novel electronic configuration in ∂−Pu Eriksson, Olle; Becker, J. D.; Balatsky, A. V. Journal of Alloys and Compounds, Vol. 287, Issue 1-2 https://doi.org/10.1016/S0925-8388(99)00063-8	journal	June 1999
Stability of δ-Pu alloys from first-principles theory Landa, Alex; Söderlind, Per Journal of Alloys and Compounds, Vol. 354, Issue 1-2 https://doi.org/10.1016/S0925-8388(03)00050-1	journal	May 2003
First-principles elastic constants and phonons of $δ ‐ Pu$ Söderlind, P.; Landa, A.; Sadigh, B. Physical Review B, Vol. 70, Issue 14 https://doi.org/10.1103/PhysRevB.70.144103	journal	October 2004

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Phonon density of states for α-plutonium from density-functional theory Söderlind, Per; Yang, Lin H. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-55343-z	journal	December 2019
Quantitative Analysis of Cerium-Gallium Alloys Using a Hand-Held Laser Induced Breakdown Spectroscopy Device Rao, Ashwin P.; Cook, Matthew T.; Hall, Howard L. Atoms, Vol. 7, Issue 3 https://doi.org/10.3390/atoms7030084	journal	August 2019
Lattice dynamics and elasticity for ε-plutonium Söderlind, Per Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-01034-6	journal	April 2017
Origin of the multiple configurations that drive the response of δ-plutonium’s elastic moduli to temperature Migliori, Albert; Söderlind, Per; Landa, Alexander Proceedings of the National Academy of Sciences, Vol. 113, Issue 40 https://doi.org/10.1073/pnas.1609215113	journal	September 2016
A unified and efficient theory for the structural properties of actinides and phases of plutonium Amadon, Bernard; Dorado, Boris Journal of Physics: Condensed Matter, Vol. 30, Issue 40 https://doi.org/10.1088/1361-648x/aadc7a	journal	September 2018
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1805.08904	text	January 2018
Physical mechanism of δ-δ′-ε phase stability in plutonium Li, Chun-Mei; Johansson, Börje; Vitos, Levente Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-06009-1	journal	July 2017
Density-functional theory for plutonium Söderlind, Per; Landa, A.; Sadigh, B. Advances in Physics, Vol. 68, Issue 1 https://doi.org/10.1080/00018732.2019.1599554	journal	January 2019
Anomalous thermodynamic properties and phase stability of $δ − {Pu}_{1 - x} M_{x}$ $(M = Ga and Al)$ alloys from first-principles calculations Li, Chun-Mei; Yang, Rui; Johansson, Börje Physical Review B, Vol. 94, Issue 21 https://doi.org/10.1103/physrevb.94.214108	journal	December 2016
Electronic and vibrational properties of ${Pu}_{3} M (M = Al, Ga, In, and Tl)$ : A first-principles study Li, Menglei; Yang, Yu; Zheng, Fawei Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184101	journal	November 2019

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