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

Saunders, C. N. and Kim, D. S. and Hellman, O. and Smith, H. L. and Weadock, N. J. and Omelchenko, S. T. and Granroth, G. E. and Bernal-Choban, C. M. and Lohaus, S. H. and Abernathy, D. L. and Fultz, B. (2022) Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations. Physical Review B, 105 (17). Art. No. 174308. ISSN 2469-9950. doi:10.1103/physrevb.105.174308.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Saunders, C. N.0000-0001-7973-3722
Kim, D. S.0000-0002-5707-2609
Hellman, O.0000-0002-3453-2975
Smith, H. L.0000-0001-6155-7812
Weadock, N. J.0000-0002-1178-7641
Omelchenko, S. T.0000-0003-1104-9291
Granroth, G. E.0000-0002-7583-8778
Bernal-Choban, C. M.0000-0001-7550-3153
Lohaus, S. H.0000-0002-4430-3834
Abernathy, D. L.0000-0002-3533-003X
Fultz, B.0000-0002-6364-8782
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.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-05CH11231
Department of Energy (DOE)DE-FG02-03ER46055
Issue or Number:17
Record Number:CaltechAUTHORS:20220601-675495000
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:115002
Deposited By: George Porter
Deposited On:01 Jun 2022 21:51
Last Modified:01 Jun 2022 21:51

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