mp-14883/Ba4Zr3S10/harm

Harmonic properties

../../_images/fig_bandos_pr14545.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18899.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14545.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214164.png

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

Summary

../../_images/fig_times24206.png

(a) Computation time