CaltechAUTHORS
Published May 1, 2022 | Version Supplemental Material + Published
Journal Article Open

Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations

Creators

  • 1. ROR icon California Institute of Technology
  • 2. ROR icon Massachusetts Institute of Technology
  • 3. ROR icon Linköping University
  • 4. ROR icon Weizmann Institute of Science
  • 5. ROR icon Swarthmore College
  • 6. ROR icon University of Colorado Boulder
  • 7. ROR icon Oak Ridge National Laboratory

Abstract

Inelastic neutron scattering measurements were performed with a time-of-flight chopper spectrometer to observe phonons in all parts of the Brillouin zone of a single crystal of cuprite Cu₂O. We reduced the experimental data to phonon dispersions in the high-symmetry directions, and changes between 10 and 300 K are reported. In this paper, we show ab initio quasiharmonic (QH) and anharmonic (AH) calculations of phonon dispersions. We performed all AH calculations with a temperature-dependent effective potential method. Both QH and AH calculations account for the small negative thermal expansion of cuprite at low temperatures. However, the measured temperature-dependent phonon behavior was predicted more accurately with the AH calculations than the QH ones. Nevertheless, at 300 K, the cubic AH used in this paper did not entirely account for the experimental phonon dispersions in cuprite.

Additional Information

© 2022 American Physical Society. (Received 22 June 2021; revised 24 November 2021; accepted 10 May 2022; published 31 May 2022) We thank Y. Shen for his insightful comments along with A. Savici for his assistance with data processing. For this paper, we used resources at the Spallation Neutron Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated by the ORNL. For this paper, we used resources from National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231. This paper was supported by the DOE Office of Science, Basic Energy Sciences, under Award No. DE-FG02-03ER46055.

Attached Files

Published - PhysRevB.105.174308.pdf

Supplemental Material - supp.pdf

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PhysRevB.105.174308.pdf

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Additional details

Identifiers

Eprint ID
115002
Resolver ID
CaltechAUTHORS:20220601-675495000

Related works

Describes
10.1103/PhysRevB.105.174308 (DOI)

Funding

Department of Energy (DOE)
DE-AC02-05CH11231
Department of Energy (DOE)
DE-FG02-03ER46055

Dates

Created
2022-06-01
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Updated
2022-06-01
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