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

C. N. Saunders, D. S. Kim, O. Hellman, H. L. Smith, N. J. Weadock, S. T. Omelchenko, G. E. Granroth, C. M. Bernal-Choban, S. H. Lohaus, D. L. Abernathy, B. Fultz

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6 Citations (Scopus)

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.

Original languageEnglish
Article number174308
Number of pages9
JournalPhysical Review B
Volume105
Issue number17
Early online date1 May 2022
DOIs
Publication statusPublished - 31 May 2022

Funding

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. Publisher Copyright: © 2022 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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