mp-866097/CuH6BrN2/harm

Harmonic properties

../../_images/fig_bandos_pr1587.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1517.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1587.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21424.png

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

Summary

../../_images/fig_times2384.png

(a) Computation time