Thermal Expansion And Phonon Anharmonicity Of Cuprite Studied By Inelastic Neutron Scattering And Ab Initio Calculations

Authors

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

Document Type

Article

Publication Date

5-1-2022

Published In

Physical Review 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 Cu₂ O. 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.

Comments

This work is freely available courtesy of the American Physical Society.

Recommended Citation

C. N. Saunders et al. (2022). "Thermal Expansion And Phonon Anharmonicity Of Cuprite Studied By Inelastic Neutron Scattering And Ab Initio Calculations". Physical Review B. Volume 105, Issue 17. DOI: 10.1103/PhysRevB.105.174308
https://works.swarthmore.edu/fac-physics/525