mp-21097-2/KLaGeSe4/harm

Equation of state

../../_images/fig_bm6645.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13306.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17665.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13306.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212948.png

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

Summary

../../_images/fig_times22430.png

(a) Computation time