mp-17538-2/K3SbSe3/harm

Harmonic properties

../../_images/fig_bandos_pr13945.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18330.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13945.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213573.png

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

Summary

../../_images/fig_times23357.png

(a) Computation time