mp-7123-2/KSbP2Se6/harm

Harmonic properties

../../_images/fig_bandos_pr4805.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6675.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4805.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24616.png

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

Summary

../../_images/fig_times8512.png

(a) Computation time