mp-18625/KPSe6/harm

Harmonic properties

../../_images/fig_bandos_pr13571.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17931.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13571.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213199.png

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

Summary

../../_images/fig_times22815.png

(a) Computation time