Coherent band excitations in CePd3: A comparison of neutron scattering and ab initio theory

Goremychkin, Eugene A.; Park, Hyowon; Osborn, Raymond; Rosenkranz, Stephan; Castellan, John-Paul; Fanelli, Victor R.; Christianson, Andrew D.; Stone, Matthew B.; Bauer, Eric D.; McClellan, Kenneth J.; Byler, Darrin D.; Lawrence, Jon M.

doi:10.1126/science.aan0593

Title: Coherent band excitations in CePd₃: A comparison of neutron scattering and ab initio theory

Journal Article · Fri Jan 12 00:00:00 EST 2018 · Science

DOI:https://doi.org/10.1126/science.aan0593· OSTI ID:1419941

^[1];

^[2];

^[3];

^[4];

^[5]; Christianson, Andrew D. ^[6];

^[6];

^[7];

^[8]

Joint Institute for Nuclear Research, Dubna (Russia). Frank Laboratory of Neutron Physics
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division; Univ. of Chicago, IL (United States). Department of Physics
Argonne National Lab. (ANL), Argonne, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Karlsruhe Institute of Technology (Germany). Institute for Solid State Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Instrument and Source Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States) ; Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy

In common with many strongly correlated electron systems, intermediate valence compounds are believed to display a crossover from a high-temperature regime of incoherently fluctuating local moments to a low-temperature regime of coherent hybridized bands. In this work, we show that inelastic neutron scattering measurements of the dynamic magnetic susceptibility of CePd₃ provides a benchmark for ab initio calculations based on dynamical mean field theory. The magnetic response is strongly momentum dependent thanks to the formation of coherent f-electron bands at low temperature, with an amplitude that is strongly enhanced by local particle-hole interactions. Finally, the agreement between experiment and theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Russian Foundation for Basic Research

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1419941

Journal Information:: Science, Vol. 359, Issue 6372; ISSN 0036-8075

Publisher:: AAAS

Country of Publication:: United States

Language:: English

References (39)

Q -dependence of the spin fluctuations in the intermediate valence compound CePd ₃ Fanelli, V. R.; Lawrence, J. M.; Goremychkin, E. A. Journal of Physics: Condensed Matter, Vol. 26, Issue 22 https://doi.org/10.1088/0953-8984/26/22/225602	journal	May 2014
Antiferromagnetic order and spin dynamics in iron-based superconductors Dai, Pengcheng Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/RevModPhys.87.855	journal	August 2015
Temperature-Dependent Fermi Surface Evolution in Heavy Fermion ${CeIrIn}_{5}$ Choi, Hong Chul; Min, B. I.; Shim, J. H. Physical Review Letters, Vol. 108, Issue 1 https://doi.org/10.1103/PhysRevLett.108.016402	journal	January 2012
Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments Arnold, O.; Bilheux, J. C.; Borreguero, J. M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764 https://doi.org/10.1016/j.nima.2014.07.029	journal	November 2014
Coherence Scale of the Kondo Lattice Burdin, S.; Georges, A.; Grempel, D. R. Physical Review Letters, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevLett.85.1048	journal	July 2000
MERLIN, a new high count rate spectrometer at ISIS Bewley, R. I.; Eccleston, R. S.; McEwen, K. A. Physica B: Condensed Matter, Vol. 385-386 https://doi.org/10.1016/j.physb.2006.05.328	journal	November 2006
Hubbard model in infinite dimensions: A quantum Monte Carlo study Jarrell, M. Physical Review Letters, Vol. 69, Issue 1 https://doi.org/10.1103/PhysRevLett.69.168	journal	July 1992
Valence fluctuation phenomena Lawrence, J. M.; Riseborough, P. S.; Parks, R. D. Reports on Progress in Physics, Vol. 44, Issue 1 https://doi.org/10.1088/0034-4885/44/1/001	journal	January 1981
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base Haule, Kristjan Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155113	journal	April 2007
Crossover from Coherent to Incoherent Electronic Excitations in the Normal State of ${B i}_{2} {S r}_{2} {C a C u}_{2} O_{8 + δ}$ Kaminski, A.; Rosenkranz, S.; Fretwell, H. M. Physical Review Letters, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevLett.90.207003	journal	May 2003
Coherent Heavy Quasiparticles in a $Ce {Pt}_{5}$ Surface Alloy Klein, M.; Nuber, A.; Schwab, H. Physical Review Letters, Vol. 106, Issue 18 https://doi.org/10.1103/PhysRevLett.106.186407	journal	May 2011
Magnetic Excitation Spectra in ${BaFe}_{2} {As}_{2}$ : A Two-Particle Approach within a Combination of the Density Functional Theory and the Dynamical Mean-Field Theory Method Park, Hyowon; Haule, Kristjan; Kotliar, Gabriel Physical Review Letters, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevLett.107.137007	journal	September 2011
Localized Excitation in the Hybridization Gap in ${YbAl}_{3}$ Christianson, A. D.; Fanelli, V. R.; Lawrence, J. M. Physical Review Letters, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevLett.96.117206	journal	March 2006
$α$ - $γ$ transition in cerium: Magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory Chakrabarti, B.; Pezzoli, M. E.; Sordi, G. Physical Review B, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevB.89.125113	journal	March 2014
Absolute cross-section normalization of magnetic neutron scattering data Xu, Guangyong; Xu, Zhijun; Tranquada, J. M. Review of Scientific Instruments, Vol. 84, Issue 8 https://doi.org/10.1063/1.4818323	journal	August 2013
Finite-temperature behavior of the Anderson lattice Brandow, B. H. Physical Review B, Vol. 37, Issue 1 https://doi.org/10.1103/PhysRevB.37.250	journal	January 1988
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source Abernathy, D. L.; Stone, M. B.; Loguillo, M. J. Review of Scientific Instruments, Vol. 83, Issue 1 https://doi.org/10.1063/1.3680104	journal	January 2012
Electronic structure of cerium in Ce _1−x Y _x Pd ₃ and Ce _1−x M _x Al ₂ (M = Sc, Y) Kappler, J. P.; Krill, G.; Besnus, M. J. Journal of Applied Physics, Vol. 53, Issue 3 https://doi.org/10.1063/1.330763	journal	March 1982
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Lattice dynamics of ${CePd}_{3}$ Loong, C. -K.; Zarestky, J.; Stassis, C. Physical Review B, Vol. 38, Issue 11 https://doi.org/10.1103/PhysRevB.38.7365	journal	October 1988
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Mixed valent metals Riseborough, P. S.; Lawrence, J. M. Reports on Progress in Physics, Vol. 79, Issue 8 https://doi.org/10.1088/0034-4885/79/8/084501	journal	July 2016
Electron-Phonon Coupling in the Conventional Superconductor ${YNi}_{2} B_{2} C$ at High Phonon Energies Studied by Time-of-Flight Neutron Spectroscopy Weber, F.; Rosenkranz, S.; Pintschovius, L. Physical Review Letters, Vol. 109, Issue 5 https://doi.org/10.1103/PhysRevLett.109.057001	journal	July 2012
Dynamical mean-field theory within the full-potential methods: Electronic structure of ${CeIrIn}_{5}$ , ${CeCoIn}_{5}$ , and ${CeRhIn}_{5}$ Haule, Kristjan; Yee, Chuck-Hou; Kim, Kyoo Physical Review B, Vol. 81, Issue 19 https://doi.org/10.1103/PhysRevB.81.195107	journal	May 2010
Two Energy Scales in Ce ${Pd}_{3}$ Lawrence, J. M.; Thompson, J. D.; Chen, Y. Y. Physical Review Letters, Vol. 54, Issue 23 https://doi.org/10.1103/PhysRevLett.54.2537	journal	June 1985
Calculation of neutron cross sections for interband transitions in semiconductors Cooke, J. F.; Blackman, J. A. Physical Review B, Vol. 26, Issue 8 https://doi.org/10.1103/PhysRevB.26.4410	journal	October 1982
Two Energy Scales and Slow Crossover in ${YbAl}_{3}$ Cornelius, A. L.; Lawrence, J. M.; Ebihara, T. Physical Review Letters, Vol. 88, Issue 11 https://doi.org/10.1103/PhysRevLett.88.117201	journal	March 2002
Possible Anisotropic $s - f$ Hybridization in a Cubic Heavy-Fermion Compound: ${CeIn}_{1} {Sn}_{2}$ Murani, A. P.; Severing, A.; Enderle, M. Physical Review Letters, Vol. 101, Issue 20 https://doi.org/10.1103/PhysRevLett.101.206405	journal	November 2008
How Bad Metals Turn Good: Spectroscopic Signatures of Resilient Quasiparticles Deng, Xiaoyu; Mravlje, Jernej; Žitko, Rok Physical Review Letters, Vol. 110, Issue 8 https://doi.org/10.1103/PhysRevLett.110.086401	journal	February 2013
Spin Waves and Electronic Interactions in ${La}_{2} {CuO}_{4}$ Coldea, R.; Hayden, S. M.; Aeppli, G. Physical Review Letters, Vol. 86, Issue 23 https://doi.org/10.1103/PhysRevLett.86.5377	journal	June 2001
Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5 Shim, J. H.; Haule, K.; Kotliar, G. Science, Vol. 318, Issue 5856 https://doi.org/10.1126/science.1149064	journal	December 2007
Emerging coherence with unified energy, temperature, and lifetime scale in heavy fermion YbRh $_{2}$ Si $_{2}$ Mo, S. -K.; Lee, W. S.; Schmitt, F. Physical Review B, Vol. 85, Issue 24 https://doi.org/10.1103/PhysRevB.85.241103	journal	June 2012
Horace : Software for the analysis of data from single crystal spectroscopy experiments at time-of-flight neutron instruments Ewings, R. A.; Buts, A.; Le, M. D. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 834 https://doi.org/10.1016/j.nima.2016.07.036	journal	October 2016
Continuous-Time Solver for Quantum Impurity Models Werner, Philipp; Comanac, Armin; de’ Medici, Luca Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevLett.97.076405	journal	August 2006
Band Calculations for Ce Compounds with AuCu ₃ -type Crystal Structure on the basis of Dynamical Mean Field Theory: I. CePd ₃ and CeRh ₃ Sakai, Osamu Journal of the Physical Society of Japan, Vol. 79, Issue 11 https://doi.org/10.1143/JPSJ.79.114701	journal	November 2010
$α-γ$ transition in cerium: magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory Chakrabarti, B.; Pezzoli, M. E.; Sordi, G. arXiv https://doi.org/10.48550/arxiv.1401.1245	text	January 2014
Antiferromagnetic order and spin dynamics in iron-based superconductors Dai, Pengcheng arXiv https://doi.org/10.48550/arxiv.1503.02340	text	January 2015
HORACE: software for the analysis of data from single crystal spectroscopy experiments at time-of-flight neutron instruments Ewings, R. A.; Buts, A.; Le, M. D. arXiv https://doi.org/10.48550/arxiv.1604.05895	text	January 2016
A continuous-time solver for quantum impurity models Werner, Philipp; Comanac, Armin; De Medici, Luca arXiv https://doi.org/10.48550/arxiv.cond-mat/0512727	text	January 2005

Cited By (6)

Thermoelectricity in correlated narrow-gap semiconductors Tomczak, Jan M. Journal of Physics: Condensed Matter, Vol. 30, Issue 18 https://doi.org/10.1088/1361-648x/aab284	journal	April 2018
Topological phase transition in the archetypal $f$ -electron correlated system of cerium Kim, Junwon; Ryu, Dong-Choon; Kang, Chang-Jong Physical Review B, Vol. 100, Issue 19 https://doi.org/10.1103/physrevb.100.195138	journal	November 2019
Itinerant-localized crossover and orbital dependent correlations for $4 f$ electrons in cerium-based ternary 122 compounds Lu, Haiyan; Huang, Li Physical Review B, Vol. 98, Issue 19 https://doi.org/10.1103/physrevb.98.195102	journal	November 2018
Ultrahigh-resolution neutron spectroscopy of low-energy spin dynamics in ${UGe}_{2}$ Haslbeck, F.; Säubert, S.; Seifert, M. Physical Review B, Vol. 99, Issue 1 https://doi.org/10.1103/physrevb.99.014429	journal	January 2019
Spin Waves in Detwinned ${BaFe}_{2} {As}_{2}$ Lu, Xingye; Scherer, Daniel D.; Tam, David W. Physical Review Letters, Vol. 121, Issue 6 https://doi.org/10.1103/physrevlett.121.067002	journal	August 2018
Toward a predictive theory of correlated materials Kent, Paul R. C.; Kotliar, Gabriel Science, Vol. 361, Issue 6400 https://doi.org/10.1126/science.aat5975	journal	July 2018

Similar Records

Infrared dynamical conductivity of the valence fluctuating alloys of CePd/sub 3/

Thesis/Dissertation · Wed Jan 01 00:00:00 EST 1986 · OSTI ID:1419941

Webb, B C

Phonons, Q-dependent Kondo spin fluctuations, and 4f phonon resonance in YbAl₃

Journal Article · Mon Nov 30 00:00:00 EST 2020 · Physical Review B · OSTI ID:1419941

Christianson, Andrew D.; Fanelli, Victor R.; Lindsay, Lucas; +7 more

Coherence in CePd/sub 3/

Conference · Thu Jan 01 00:00:00 EST 1987 · OSTI ID:1419941

Lawrence, J M; Chen, Y Y; Thompson, J D

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
36 MATERIALS SCIENCE

Title: Coherent band excitations in CePd3: A comparison of neutron scattering and ab initio theory

Citation Formats

References (39)

Cited By (6)

Similar Records

Related Subjects

Title: Coherent band excitations in CePd₃: A comparison of neutron scattering and ab initio theory