mp-12459/Ag3PS4/harm

Equation of state

../../_images/fig_bm7638.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15641.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20037.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15640.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215236.png

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

Summary

../../_images/fig_times25815.png

(a) Computation time