Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations
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.
- Authors:
-
[1];
[2];
[4];
[5];
[1];
[6];
[1];
[6];
- California Institute of Technology (CalTech), Pasadena, CA (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Linkoping University (Sweden); Weizmann Institute of Science, Rehovot (Israel)
- Swarthmore College, Swarthmore, PA (United States)
- Univ. of Colorado, Boulder, CO (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1873803
- Alternate Identifier(s):
- OSTI ID: 1870527
- Grant/Contract Number:
- AC05-00OR22725; FG02-03ER46055; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 105; Journal Issue: 17; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Saunders, Claire N., Kim, D. S., Hellman, O., Smith, Hillary L., Weadock, Nick J., Omelchenko, Stefan T., Granroth, Garrett E., Bernal-Choban, Camille M., Lohaus, S. H., Abernathy, Douglas L., and Fultz, B. Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations. United States: N. p., 2022.
Web. doi:10.1103/PhysRevB.105.174308.
Saunders, Claire N., Kim, D. S., Hellman, O., Smith, Hillary L., Weadock, Nick J., Omelchenko, Stefan T., Granroth, Garrett E., Bernal-Choban, Camille M., Lohaus, S. H., Abernathy, Douglas L., & Fultz, B. Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations. United States. https://doi.org/10.1103/PhysRevB.105.174308
Saunders, Claire N., Kim, D. S., Hellman, O., Smith, Hillary L., Weadock, Nick J., Omelchenko, Stefan T., Granroth, Garrett E., Bernal-Choban, Camille M., Lohaus, S. H., Abernathy, Douglas L., and Fultz, B. Tue .
"Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations". United States. https://doi.org/10.1103/PhysRevB.105.174308. https://www.osti.gov/servlets/purl/1873803.
@article{osti_1873803,
title = {Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations},
author = {Saunders, Claire N. and Kim, D. S. and Hellman, O. and Smith, Hillary L. and Weadock, Nick J. and Omelchenko, Stefan T. and Granroth, Garrett E. and Bernal-Choban, Camille M. and Lohaus, S. H. and Abernathy, Douglas L. and Fultz, B.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.105.174308},
journal = {Physical Review. B},
number = 17,
volume = 105,
place = {United States},
year = {Tue May 31 00:00:00 EDT 2022},
month = {Tue May 31 00:00:00 EDT 2022}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Synthesis of Cu2O/CuO Nanocrystals and Their Application to H2S Sensing
journal, January 2019
- Mikami, Kazuki; Kido, Yuta; Akaishi, Yuji
- Sensors, Vol. 19, Issue 1
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
journal, March 2016
- Gawande, Manoj B.; Goswami, Anandarup; Felpin, François-Xavier
- Chemical Reviews, Vol. 116, Issue 6
Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013
- Hellman, Olle; Abrikosov, I. A.
- Physical Review B, Vol. 88, Issue 14
Mantid—Data analysis and visualization package for neutron scattering and SR experiments
journal, November 2014
- Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
Copper (I) oxide (Cu2) based solar cells - a review
journal, February 2011
- Abdu, Y.; Musa, Ao
- Bayero Journal of Pure and Applied Sciences, Vol. 2, Issue 2
Far-Infrared Properties of Cuprous Oxide
journal, January 1966
- Heltemes, E. C.
- Physical Review, Vol. 141, Issue 2
Anharmonic Origin of the Giant Thermal Expansion of NaBr
journal, August 2020
- Shen, Y.; Saunders, C. N.; Bernal, C. M.
- Physical Review Letters, Vol. 125, Issue 8
Phonons in aluminum at high temperatures studied by inelastic neutron scattering
journal, January 2008
- Kresch, M.; Lucas, M.; Delaire, O.
- Physical Review B, Vol. 77, Issue 2
Ferromagnetism of Single-Crystalline Cu 2 O Induced through Poly( N -vinyl-2-pyrrolidone) Interaction Triggering d-Orbital Alteration
journal, June 2015
- Kim, Do Yoon; Kim, Chang Woo; Sohn, Jong Hwa
- The Journal of Physical Chemistry C, Vol. 119, Issue 23
Raman Effect in Cuprous Oxide Compared with Infrared Absorption
journal, March 1971
- Taylor, J. C. W.; Weichman, F. L.
- Canadian Journal of Physics, Vol. 49, Issue 5
Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
journal, February 2018
- Kim, D. S.; Hellman, O.; Herriman, J.
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 9
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
The dielectric and lattice vibrational spectrum of cuprous oxide
journal, December 1973
- Dawson, P.; Hargreave, M. M.; Wilkinson, G. R.
- Journal of Physics and Chemistry of Solids, Vol. 34, Issue 12
Lattice Vibrations of Cu2O at the Long Wave Limit
journal, January 1970
- Carabatos, C.
- physica status solidi (b), Vol. 37, Issue 2
The elastic constants of cuprous oxide
journal, January 1970
- Hallberg, J.; Hanson, R. C.
- physica status solidi (b), Vol. 42, Issue 1
Theory of thermal expansion: Quasi-harmonic approximation and corrections from quasi-particle renormalization
journal, December 2019
- Allen, Philip B.
- Modern Physics Letters B, Vol. 34, Issue 02
Ab initio lattice dynamics and thermal expansion of
journal, October 2009
- Bohnen, Klaus-Peter; Heid, Rolf; Pintschovius, Lothar
- Physical Review B, Vol. 80, Issue 13
Neutron powder diffraction study of the thermal expansion of cuprite
journal, December 2002
- Sch�fer, W.; Kirfel, A.
- Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0
Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962
- Maradudin, A. A.; Fein, A. E.
- Physical Review, Vol. 128, Issue 6
XXXVI. On unilateral conductivity
journal, October 1874
- Schuster, Arthur
- The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 48, Issue 318
Cu2O nanocubes with mixed oxidation-state facets for (photo)catalytic hydrogenation of carbon dioxide
journal, September 2019
- Wan, Lili; Zhou, Qixing; Wang, Xin
- Nature Catalysis, Vol. 2, Issue 10
Neutron scattering lengths and cross sections
journal, January 1992
- Sears, Varley F.
- Neutron News, Vol. 3, Issue 3
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Design and operating characteristic of a vacuum furnace for time-of-flight inelastic neutron scattering measurements
journal, October 2017
- Niedziela, J. L.; Mills, R.; Loguillo, M. J.
- Review of Scientific Instruments, Vol. 88, Issue 10
High-pressure x-ray study of O and O
journal, May 1982
- Werner, A.; Hochheimer, H. D.
- Physical Review B, Vol. 25, Issue 9
LATTICE DYNAMICS OF CUPRITE (Cu 2 O)
journal, December 1981
- Kugel, G. E.; Carabatos, C.; Kress, W.
- Le Journal de Physique Colloques, Vol. 42, Issue C6
The Spallation Neutron Source in Oak Ridge: A powerful tool for materials research
journal, November 2006
- Mason, T. E.; Abernathy, D.; Anderson, I.
- Physica B: Condensed Matter, Vol. 385-386
Resonance Raman Scattering at the Forbidden Yellow Exciton in O
journal, February 1973
- Yu, P. Y.; Shen, Y. R.; Petroff, Y.
- Physical Review Letters, Vol. 30, Issue 7
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Thermal expansion in insulating solids from first principles
journal, November 2019
- Ritz, Ethan T.; Li, Sabrina J.; Benedek, Nicole A.
- Journal of Applied Physics, Vol. 126, Issue 17
Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide
journal, June 2014
- Rimmer, Leila H. N.; Dove, Martin T.; Winkler, Björn
- Physical Review B, Vol. 89, Issue 21
Thermal expansion in cuprite-type structures from 10 K to decomposition temperature: Cu 2 O and Ag 2 O
journal, November 2003
- Tiano, Walter; Dapiaggi, Monica; Artioli, Gilberto
- Journal of Applied Crystallography, Vol. 36, Issue 6
Direct observation of d-orbital holes and Cu–Cu bonding in Cu2O
journal, September 1999
- Zuo, J. M.; Kim, M.; O'Keeffe, M.
- Nature, Vol. 401, Issue 6748
UB matrix implementation for inelastic neutron scattering experiments
journal, May 2005
- Lumsden, M. D.; Robertson, J. L.; Yethiraj, M.
- Journal of Applied Crystallography, Vol. 38, Issue 3
The Copper Oxide Rectifier
journal, July 1951
- Brattain, Walter H.
- Reviews of Modern Physics, Vol. 23, Issue 3
The thermal behaviour of cuprite: An XRD–EXAFS combined approach
journal, January 2003
- Dapiaggi, M.; Tiano, W.; Artioli, G.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 200
Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013
- Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.
- Physical Review B, Vol. 87, Issue 10
Thermoelectric Properties of p-Type Cu 2 O, CuO, and NiO from Hybrid Density Functional Theory
journal, June 2018
- Linnera, Jarno; Sansone, Giuseppe; Maschio, Lorenzo
- The Journal of Physical Chemistry C, Vol. 122, Issue 27
Importance of reference Hamiltonians containing exact exchange for accurate one-shot calculations of Cu O
journal, June 2012
- Isseroff, Leah Y.; Carter, Emily A.
- Physical Review B, Vol. 85, Issue 23
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
First order Raman spectrum of Cu2O
journal, June 1969
- Balkanski, M.; Nusimovici, M. A.; Reydellet, J.
- Solid State Communications, Vol. 7, Issue 11
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source
journal, January 2012
- Abernathy, D. L.; Stone, M. B.; Loguillo, M. J.
- Review of Scientific Instruments, Vol. 83, Issue 1
Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data
journal, January 2018
- Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max
- The Journal of Open Source Software, Vol. 3, Issue 21
Phonons, nature of bonding, and their relation to anomalous thermal expansion behavior of M 2 O (M = Au, Ag, Cu)
journal, March 2014
- Gupta, M. K.; Mittal, R.; Chaplot, S. L.
- Journal of Applied Physics, Vol. 115, Issue 9
Study of phonon dispersion relations in cuprous oxide by inelastic neutron scattering
journal, February 1976
- Beg, M. M.; Shapiro, S. M.
- Physical Review B, Vol. 13, Issue 4
Lattice dynamics of anharmonic solids from first principles
journal, November 2011
- Hellman, O.; Abrikosov, I. A.; Simak, S. I.
- Physical Review B, Vol. 84, Issue 18
Negative thermal expansion of Cu 2 O studied by quasi-harmonic approximation and cubic force-constant method
journal, November 2019
- Linnera, Jarno; Erba, Alessandro; Karttunen, Antti J.
- The Journal of Chemical Physics, Vol. 151, Issue 18
The long wave modes of the Cu2O lattice
journal, February 1963
- Huang, Kun
- Zeitschrift f�r Physik, Vol. 171, Issue 1
Light Scattering and Infrared Absorption in Cuprous Oxide
journal, July 1972
- Reydellet, J.; Balkanski, M.; Trivich, D.
- Physica Status Solidi (b), Vol. 52, Issue 1
Surface damage effects on allowed and forbidden phonon raman scattering in cuprous oxide
journal, February 1975
- Compaan, A.
- Solid State Communications, Vol. 16, Issue 3
Thermal expansion of cuprous oxide at low temperatures
journal, June 1978
- White, G. K.
- Journal of Physics C: Solid State Physics, Vol. 11, Issue 11
Inelastic neutron scattering and lattice dynamical calculation of negative thermal expansion compounds and
journal, May 2007
- Mittal, R.; Chaplot, S. L.; Mishra, S. K.
- Physical Review B, Vol. 75, Issue 17
Negative thermal expansion and local dynamics in and
journal, June 2006
- Sanson, A.; Rocca, F.; Dalba, G.
- Physical Review B, Vol. 73, Issue 21
Infrared Optical Properties of Cuprous Oxide
journal, October 1963
- O'Keeffe, Michael
- The Journal of Chemical Physics, Vol. 39, Issue 7
Study of photoluminescence in O
journal, September 1975
- Petroff, Y.; Yu, P. Y.; Shen, Y. R.
- Physical Review B, Vol. 12, Issue 6
Raman scattering and photoluminescence in O under hydrostatic pressure
journal, May 1989
- Reimann, K.; Syassen, K.
- Physical Review B, Vol. 39, Issue 15
Raman Scattering, Luminescence, and Exciton-Phonon Coupling in O
journal, December 1972
- Compaan, A.; Cummins, H. Z.
- Physical Review B, Vol. 6, Issue 12