mp-23036/K2SeBr6/harm

Harmonic properties

../../_images/fig_bandos_pr12831.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17223.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12831.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212527.png

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

Summary

../../_images/fig_times21745.png

(a) Computation time