mp-13956-2/Ag2PSe3/harm

Equation of state

../../_images/fig_bm7528.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15007.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19363.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15006.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214624.png

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

Summary

../../_images/fig_times24846.png

(a) Computation time