Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session N48: Electrons, Phonons, Electron-Phonon Scattering, and Phononics III
11:30 AM–2:30 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-471A
Sponsoring
Units:
DCOMP DMP
Chair: Maitrayee Ghosh, University of Rochester; Li Baowen, University of Colorado Boulder
Abstract: N48.00006 : Strongly correlated phonons and the breakdown of phonon theory in MgO and BaTiO3
12:54 PM–1:06 PM
Presenter:
Gabriele Coiana
(Imperial College London)
Author:
Gabriele Coiana
(Imperial College London)
We calculate the velocity-velocity correlation function from molecular dynamics simulations, obtaining (omega,k)-resolved power spectra at finite temperatures, to explore the breakdown of phonon theory with temperature in MgO and BaTiO3. This breakdown is gradual in MgO but there are more sudden changes in BaTiO3 near its phase transitions, when its central mode, which is a rattler mode, emerges.
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