Electronic correlation induced expansion of Fermi pockets in δ-plutonium
Abstract
Plutonium is a critically important material as the behavior of its 5f electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The δ phase of plutonium (δ-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Here, using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of δ-Pu together with calculations of the de Haas–van Alphen frequencies. We find a large (~200%) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.
- Authors:
-
[1];
[1]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of California, Davis, CA (United States)
- Rutgers Univ., Piscataway, NJ (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1739976
- Report Number(s):
- LA-UR-19-29904
Journal ID: ISSN 2469-9950; TRN: US2205416
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 24; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; strongly correlated systems; actinides; Fermi surface; electronic structure; first-principles calculations; Kondo effect; de Haas-van Alphen effect; DFT+DMFT; Gutzwiller approximation
Citation Formats
Tutchton, Roxanne M., Chiu, Wei-ting, Albers, Robert C., Kotliar, G., and Zhu, Jian-Xin. Electronic correlation induced expansion of Fermi pockets in δ-plutonium. United States: N. p., 2020.
Web. doi:10.1103/physrevb.101.245156.
Tutchton, Roxanne M., Chiu, Wei-ting, Albers, Robert C., Kotliar, G., & Zhu, Jian-Xin. Electronic correlation induced expansion of Fermi pockets in δ-plutonium. United States. https://doi.org/10.1103/physrevb.101.245156
Tutchton, Roxanne M., Chiu, Wei-ting, Albers, Robert C., Kotliar, G., and Zhu, Jian-Xin. Tue .
"Electronic correlation induced expansion of Fermi pockets in δ-plutonium". United States. https://doi.org/10.1103/physrevb.101.245156. https://www.osti.gov/servlets/purl/1739976.
@article{osti_1739976,
title = {Electronic correlation induced expansion of Fermi pockets in δ-plutonium},
author = {Tutchton, Roxanne M. and Chiu, Wei-ting and Albers, Robert C. and Kotliar, G. and Zhu, Jian-Xin},
abstractNote = {Plutonium is a critically important material as the behavior of its 5f electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The δ phase of plutonium (δ-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Here, using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of δ-Pu together with calculations of the de Haas–van Alphen frequencies. We find a large (~200%) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.},
doi = {10.1103/physrevb.101.245156},
journal = {Physical Review. B},
number = 24,
volume = 101,
place = {United States},
year = {Tue Jun 23 00:00:00 EDT 2020},
month = {Tue Jun 23 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
The utility of band theory in strongly correlated electron systems
journal, October 2016
- Zwicknagl, Gertrud
- Reports on Progress in Physics, Vol. 79, Issue 12
Quantifying the importance of orbital over spin correlations in within density-functional theory
journal, February 2008
- Söderlind, Per
- Physical Review B, Vol. 77, Issue 8
Theory of Cyclotron Resonance in Interacting Electron Systems on the Basis of the Fermi Liquid Theory
journal, April 1997
- Kanki, Kazuki; Yamada, Kosaku
- Journal of the Physics Society Japan, Vol. 66, Issue 4
Phonon spectra of plutonium at high temperatures
journal, March 2017
- Dorado, Boris; Bottin, François; Bouchet, Johann
- Physical Review B, Vol. 95, Issue 10
5f Resonant photoemission from plutonium
journal, February 2002
- Terry, J.; Schulze, R. K.; Farr, J. D.
- Surface Science, Vol. 499, Issue 1
Equilibrium properties of delta-Pu: LDA+ U calculations (LDAequiv local density approximation)
journal, February 2000
- Bouchet, J.; Siberchicot, B.; Jollet, F.
- Journal of Physics: Condensed Matter, Vol. 12, Issue 8
Electronic structure of delta-plutonium and delta-plutonium alloys
journal, May 1985
- Weinberger, P.; Gonis, A.; Freeman, A. J.
- Physica B+C, Vol. 130, Issue 1-3
Fermi surface topology and de Haas–van Alphen orbits in PuIn and PuSn compounds
journal, September 2013
- Wang, C. -C. Joseph; Jones, M. D.; Zhu, Jian-Xin
- Physical Review B, Vol. 88, Issue 12
Approach to Magnetocrystalline Anisotropy of Strong Magnets
journal, May 2014
- Zhu, Jian-Xin; Janoschek, Marc; Rosenberg, Richard
- Physical Review X, Vol. 4, Issue 2
Electronic correlation and magnetism in the ferromagnetic metal
journal, April 2016
- Zhu, Jian-Xin; Janoschek, Marc; Chaves, D. S.
- Physical Review B, Vol. 93, Issue 14
CeCu2Si2: Renormalized band structure, quasiparticles and co-operative phenomena
journal, May 1993
- Zwicknagl, Gertrud; Pulst, Uwe
- Physica B: Condensed Matter, Vol. 186-188
The ab initio ground state properties and magnetic structure of plutonium
journal, April 2003
- Kutepov, A. L.; Kutepova, S. G.
- Journal of Physics: Condensed Matter, Vol. 15, Issue 17
Crystal Structure of Delta-Prime Plutonium And the Thermal Expansion Characteristics Of Delta, Delta-Prime, and Epsilon Plutonium
journal, October 1956
- Ellinger, F. H.
- JOM, Vol. 8, Issue 10
Modeling the actinides with disordered local moments
journal, June 2003
- Niklasson, Anders M. N.; Wills, John M.; Katsnelson, Mikhail I.
- Physical Review B, Vol. 67, Issue 23
New limits on the ordered moments in -Pu and Ga-stabilized -Pu
journal, March 2006
- Heffner, R. H.; Morris, G. D.; Fluss, M. J.
- Physica B: Condensed Matter, Vol. 374-375
and cerium: calculations of ground-state parameters
journal, April 2008
- Amadon, B.; Jollet, F.; Torrent, M.
- Physical Review B, Vol. 77, Issue 15
Electronic structure calculations with dynamical mean-field theory
journal, August 2006
- Kotliar, G.; Savrasov, S. Y.; Haule, K.
- Reviews of Modern Physics, Vol. 78, Issue 3
Site and orbital selective correlations in -Pu
journal, March 2019
- Brito, W. H.; Kotliar, G.
- Physical Review B, Vol. 99, Issue 12
Full-potential LAPW electronic structure study of - plutonium and the (001) surface
journal, July 2005
- Wu, Xueyuan; Ray, Asok K.
- Physical Review B, Vol. 72, Issue 4
Dynamical mean-field theory within the full-potential methods: Electronic structure of , , and
journal, May 2010
- Haule, Kristjan; Yee, Chuck-Hou; Kim, Kyoo
- Physical Review B, Vol. 81, Issue 19
Correlated electrons in δ-plutonium within a dynamical mean-field picture
journal, April 2001
- Savrasov, S. Y.; Kotliar, G.; Abrahams, E.
- Nature, Vol. 410, Issue 6830
Density-functional investigation of magnetism in -Pu
journal, November 2002
- Söderlind, Per; Landa, Alex; Sadigh, Babak
- Physical Review B, Vol. 66, Issue 20
Phonon and magnetic structure in δ-plutonium from density-functional theory
journal, October 2015
- Söderlind, Per; Zhou, F.; Landa, A.
- Scientific Reports, Vol. 5, Issue 1
Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to
journal, March 2017
- Lanatà, Nicola; Yao, Yongxin; Deng, Xiaoyu
- Physical Review Letters, Vol. 118, Issue 12
Absence of magnetic moments in plutonium
journal, August 2005
- Lashley, J. C.; Lawson, A.; McQueeney, R. J.
- Physical Review B, Vol. 72, Issue 5
Fluctuating valence in a correlated solid and the anomalous properties of δ-plutonium
journal, March 2007
- Shim, J. H.; Haule, K.; Kotliar, G.
- Nature, Vol. 446, Issue 7135
Ground State Theory of
journal, April 2000
- Savrasov, S. Y.; Kotliar, G.
- Physical Review Letters, Vol. 84, Issue 16
Density-functional theory for plutonium
journal, January 2019
- Söderlind, Per; Landa, A.; Sadigh, B.
- Advances in Physics, Vol. 68, Issue 1
Fermi surface reconstruction and multiple quantum phase transitions in the antiferromagnet CeRhIn 5
journal, January 2015
- Jiao, Lin; Chen, Ye; Kohama, Yoshimitsu
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 3
Quasi-Two-Dimensional Fermi Surfaces and Unitary Spin-Triplet Pairing in the Heavy Fermion Superconductor
journal, November 2019
- Xu, Yuanji; Sheng, Yutao; Yang, Yi-feng
- Physical Review Letters, Vol. 123, Issue 21
The valence-fluctuating ground state of plutonium
journal, July 2015
- Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan
- Science Advances, Vol. 1, Issue 6
Spectral properties of -plutonium: Sensitivity to occupancy
journal, December 2007
- Zhu, Jian-Xin; McMahan, A. K.; Jones, M. D.
- Physical Review B, Vol. 76, Issue 24
Theoretical atomic volumes of the light actinides
journal, February 2000
- Jones, M. D.; Boettger, J. C.; Albers, R. C.
- Physical Review B, Vol. 61, Issue 7
Numerical extraction of de Haas–van Alphen frequencies from calculated band energies
journal, February 2012
- Rourke, P. M. C.; Julian, S. R.
- Computer Physics Communications, Vol. 183, Issue 2
Phase Diagram and Electronic Structure of Praseodymium and Plutonium
journal, January 2015
- Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang
- Physical Review X, Vol. 5, Issue 1
Ambient pressure phase diagram of plutonium: A unified theory for α-Pu and δ-Pu
journal, August 2001
- Söderlind, P.
- Europhysics Letters (EPL), Vol. 55, Issue 4
Localization of 5f electrons in δ-plutonium: Evidence for the Kondo effect
journal, January 1996
- Méot-Reymond, S.; Fournier, J. M.
- Journal of Alloys and Compounds, Vol. 232, Issue 1-2
Calculated Phonon Spectra of Plutonium at High Temperatures
journal, May 2003
- Dai, X.
- Science, Vol. 300, Issue 5621
The Theory of Atomic Structure and Spectra
book, December 1981
- Cowan, Robert D.
- Los Alamos Series in Basic and Applied Sciences, Vol. 3
Electronic structure and correlation effects in PuCoIn 5 as compared to PuCoGa 5
journal, February 2012
- Zhu, Jian-Xin; Tobash, P. H.; Bauer, E. D.
- EPL (Europhysics Letters), Vol. 97, Issue 5
Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes
journal, December 2000
- Nordström, L.; Wills, J. M.; Andersson, P. H.
- Physical Review B, Vol. 63, Issue 3
Site-selective electronic correlation in α-plutonium metal
journal, October 2013
- Zhu, Jian-Xin; Albers, R. C.; Haule, K.
- Nature Communications, Vol. 4, Issue 1
Correlation of Electrons in a Narrow Band
journal, March 1965
- Gutzwiller, Martin C.
- Physical Review, Vol. 137, Issue 6A
Reply to Janoschek et al.: The excited δ-phase of plutonium
journal, January 2017
- Migliori, Albert; Söderlind, Per; Landa, Alexander
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 3
Relevance of Kondo physics for the temperature dependence of the bulk modulus in plutonium
journal, January 2017
- Janoschek, Marc; Lander, Gerry; Lawrence, Jon M.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 3
Works referencing / citing this record:
Accelerated impurity solver for DMFT and its diagrammatic extensions
text, January 2020
- Melnick, Corey; Sémon, Patrick; Yu, Kwangmin
- arXiv