mp-995224/CO2/harm

Harmonic properties

../../_images/fig_bandos_pr893.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos807.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo893.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2787.png

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

Summary

../../_images/fig_times1321.png

(a) Computation time