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Thermal expansion a...
Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations
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- Saunders, C. N. (author)
- CALTECH, CA 91125 USA
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- Kim, D. S. (author)
- MIT, MA 02139 USA
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- Hellman, Olle (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Weizmann Inst Sci, Israel
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- Smith, H. L. (author)
- Swarthmore Coll, PA 19081 USA
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- Weadock, N. J. (author)
- Univ Colorado Boulder, CO 80309 USA
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- Omelchenko, S. T. (author)
- CALTECH, CA 91125 USA
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- Granroth, G. E. (author)
- Oak Ridge Natl Lab ORNL, TN 37831 USA
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- Bernal-Choban, C. M. (author)
- CALTECH, CA 91125 USA
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- Lohaus, S. H. (author)
- CALTECH, CA 91125 USA
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- Abernathy, D. L. (author)
- Oak Ridge Natl Lab ORNL, TN 37831 USA
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- Fultz, B. (author)
- CALTECH, CA 91125 USA
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2022
- 2022
- English.
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In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 105:17
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Saunders, C. N.
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Kim, D. S.
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Hellman, Olle
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Smith, H. L.
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Weadock, N. J.
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Omelchenko, S. T ...
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show more...
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Granroth, G. E.
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Bernal-Choban, C ...
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Lohaus, S. H.
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Abernathy, D. L.
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Fultz, B.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
- Articles in the publication
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Physical Review ...
- By the university
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Linköping University