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The Calculation of Phonon Density of States.

BC Bing Chen
SL Suzhi Li
HZ Hongxiang Zong
XD Xiangdong Ding
JS Jun Sun
EM Evan Ma
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The phonon density of states was calculated using the add-in package in LAMMPS (36). In this method, the dynamical matrix is constructed by observing the displacements of atoms based on the fluctuation-dissipation theory. The density of states is further obtained by integrating the phonon dispersion relation in the q-mesh space.

Copyright and License information:  ©2020 the Author(s). Published by PNAS.
This open access article is distributed under Creative Commons Attribution-NonCommercial-NoDerivatives License 4.0 (CC BY-NC-ND).

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