mp-995224-2/CO2/harm

Equation of state

../../_images/fig_bm317.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr894.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos808.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo894.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2788.png

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

Summary

../../_images/fig_times1322.png

(a) Computation time