mp-561443/Ba3P2S8/harm

Harmonic properties

../../_images/fig_bandos_pr7395.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10413.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7395.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27159.png

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

Summary

../../_images/fig_times13104.png

(a) Computation time