Anharmonic phonon dispersion in polyethylene

Qin, Xiuyi; Hirata, So

doi:10.1021/acs.jpcb.0c08493

Anharmonic phonon dispersion in polyethylene

Journal Article · Tue Nov 10 00:00:00 EST 2020 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.0c08493· OSTI ID:1718941

Qin, Xiuyi ^[1]; ^[2]

Univ. of Illinois at Urbana-Champaign, IL (United States); University of Illinois at Urbana-Champaign
Univ. of Illinois at Urbana-Champaign, IL (United States)

The second-order Green's function method for anharmonic crystals has been applied to an infinite, periodic chain of polyethylene taking into account up to quartic force constants. The frequency-independent approximation to the Dyson self-energy gives rise to numerous divergent resonances, which are fortuitous. Instead, solving the Dyson equation self-consistently with a frequency-dependent self-energy resists divergences from resonances or zero-frequency acoustic vibrations. Here, the calculated anharmonic phonon dispersion, which nonetheless displays many true resonances, and anharmonic phonon density of states furnish hitherto unknown details that explain smaller features of observed vibrational spectra.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0006028

OSTI ID:: 1718941

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Vol. 124; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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