Lan, Tian and Li, Chen W. and Niedziela, J. L. and Smith, Hillary L. and Abernathy, Douglas L. and Rossman, George R. and Fultz, Brent (2014) Anharmonic lattice dynamics of Ag_2O studied by inelastic neutron scattering and first principles molecular dynamics simulations. Physical Review B, 89 (5). Art. No. 054306. ISSN 1098-0121. doi:10.1103/PhysRevB.89.054306. https://resolver.caltech.edu/CaltechAUTHORS:20140224-090219387
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Abstract
Inelastic neutron scattering measurements on silver oxide (Ag_2O) with the cuprite structure were Performed at temperatures from40 to 400 K, and Fourier transform far-infrared spectra were measured From 100 to 300K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag_2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag_2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.
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Alternate Title: | Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first principles molecular dynamics simulations | ||||||||||||
Additional Information: | © 2014 American Physical Society. Received 25 September 2013; published 24 February 2014. This work was supported by DOE BES under contract DE-FG02-03ER46055. The work benefited from software developed in the DANSE project under NSF award DMR-0520547. Research at Oak Ridge National Laboratory’s SNS was sponsored by the Scientific User Facilities Division, BES, DOE. | ||||||||||||
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Issue or Number: | 5 | ||||||||||||
Classification Code: | PACS: 78.70.Nx, 78.30.−j, 63.20.kg, 65.40.−b | ||||||||||||
DOI: | 10.1103/PhysRevB.89.054306 | ||||||||||||
Record Number: | CaltechAUTHORS:20140224-090219387 | ||||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20140224-090219387 | ||||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||
ID Code: | 43940 | ||||||||||||
Collection: | CaltechAUTHORS | ||||||||||||
Deposited By: | Tony Diaz | ||||||||||||
Deposited On: | 01 Apr 2014 22:41 | ||||||||||||
Last Modified: | 10 Nov 2021 16:45 |
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