mp-1078197/H3CBr/harm

Harmonic properties

../../_images/fig_bandos_pr16856.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21170.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16855.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216410.png

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

Summary

../../_images/fig_times27499.png

(a) Computation time