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

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

doi:10.1126/science.aan0593

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

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

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Abstract

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. 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. The agreement between experiment and theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.

Original language	English
Pages (from-to)	186-191
Number of pages	6
Journal	Science
Volume	359
Issue number	6372
DOIs	https://doi.org/10.1126/science.aan0593
State	Published - Jan 12 2018

Funding

The research at the Joint Institute for Nuclear Research was supported by the Russian Foundation for Basic Research project 16-02-01086. The research at Argonne National Laboratory and Los Alamos National Laboratory was supported by the Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy. The research at Oak Ridge National Laboratory’s Spallation Neutron Source was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Neutron experiments were performed at the Spallation Neutron Source, Oak Ridge National Laboratory, and the ISIS Pulsed Neutron Source, Rutherford Appleton Laboratory. We gratefully acknowledge the computing resources provided on Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. We are also grateful for useful discussions with P. Riseborough. Files containing the data sets used in this paper are available for download from http://dx.doi.org/doi:10.18126/ M2C914. Four-dimensional inelastic neutron scattering data from ARCS are stored in HDF5 files, conforming to the NeXus standard (www.nexusformat.org), which can be viewed using the open-source application, NeXpy (http://nexpy.github.io/nexpy/). The data can be compared with DFT+DMFT calculations, produced using the Wien2K+DMFT package (31), which are also stored in NeXus files. Inelastic neutron scattering data from MERLIN are available as RAR archives, containing files produced by the Horace suite of MATLAB programs (http://horace.isis.rl.ac.uk/), which can be used to extract cuts and slices through the 4D data.

Funders	Funder number
Scientific User Facilities Division
U.S. Department of Energy
Basic Energy Sciences
Argonne National Laboratory
Oak Ridge National Laboratory
Los Alamos National Laboratory
Division of Materials Sciences and Engineering
Russian Foundation for Basic Research	16-02-01086

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title = "Coherent band excitations in CePd3: A comparison of neutron scattering and ab initio theory",

abstract = "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. 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. The agreement between experiment and theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.",

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

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AU - Goremychkin, Eugene A.

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AU - Osborn, Raymond

AU - Rosenkranz, Stephan

AU - Castellan, John Paul

AU - Fanelli, Victor R.

AU - Christianson, Andrew D.

AU - Stone, Matthew B.

AU - Bauer, Eric D.

AU - McClellan, Kenneth J.

AU - Byler, Darrin D.

AU - Lawrence, Jon M.

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AB - 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. 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. The agreement between experiment and theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.

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

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