Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations. Saunders, C N, Kim, D S, Hellman, O, Smith, H L, Weadock, N J, Omelchenko, S T, Granroth, G E, Bernal-Choban, C M, Lohaus, S H, Abernathy, D L, & Fultz, B Phys. Rev. B Condens. Matter, 105(17):174308, American Physical Society, May, 2022. abstract bibtex 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.
@ARTICLE{Saunders2022-ad,
title = "{Thermal expansion and phonon anharmonicity of cuprite studied
by inelastic neutron scattering and ab initio calculations}",
author = "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",
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.",
journal = "Phys. Rev. B Condens. Matter",
publisher = "American Physical Society",
volume = 105,
number = 17,
pages = "174308",
month = may,
year = 2022,
keywords = "MyPapers (D.S. Kim);B.T. Futlz"
}
% The entry below contains non-ASCII chars that could not be converted
% to a LaTeX equivalent.
Downloads: 0
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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.","journal":"Phys. Rev. B Condens. Matter","publisher":"American Physical Society","volume":"105","number":"17","pages":"174308","month":"May","year":"2022","keywords":"MyPapers (D.S. Kim);B.T. Futlz","bibtex":"@ARTICLE{Saunders2022-ad,\n title = \"{Thermal expansion and phonon anharmonicity of cuprite studied\n by inelastic neutron scattering and ab initio calculations}\",\n author = \"Saunders, C N and Kim, D S and Hellman, O and Smith, H L and\n Weadock, N J and Omelchenko, S T and Granroth, G E and\n Bernal-Choban, C M and Lohaus, S H and Abernathy, D L and Fultz,\n B\",\n abstract = \"Inelastic neutron scattering measurements were performed with a\n time-of-flight chopper spectrometer to observe phonons in all\n parts of the Brillouin zone of a single crystal of cuprite Cu2O.\n We reduced the experimental data to phonon dispersions in the\n high-symmetry directions, and changes between 10 and 300 K are\n reported. In this paper, we show ab initio quasiharmonic (QH)\n and anharmonic (AH) calculations of phonon dispersions. We\n performed all AH calculations with a temperature-dependent\n effective potential method. 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