mp-1077316-2/CO2/harm

Harmonic properties

../../_images/fig_bandos_pr16838.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21159.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16837.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216393.png

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

Summary

../../_images/fig_times27477.png

(a) Computation time