mp-729728/CO2/harm

Equation of state

../../_images/fig_bm1974.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4028.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5369.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4028.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23841.png

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

Summary

../../_images/fig_times6980.png

(a) Computation time