mp-641018-2/CsK5Zn4Sn5S17/harm

Equation of state

../../_images/fig_bm2832.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5714.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8220.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5714.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25511.png

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

Summary

../../_images/fig_times10330.png

(a) Computation time