mp-1077906/CO2/harm

Harmonic properties

../../_images/fig_bandos_pr16846.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21167.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16845.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216401.png

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

Summary

../../_images/fig_times27489.png

(a) Computation time