mp-729728-2/CO2/harm

Harmonic properties

../../_images/fig_bandos_pr4029.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5370.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4029.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23842.png

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

Summary

../../_images/fig_times6981.png

(a) Computation time