mp-1190685/CO2/harm

Harmonic properties

../../_images/fig_bandos_pr16012.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20429.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16011.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215607.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times26362.png

(a) Computation time