mp-17945-2/RbPSe6/harm

Equation of state

../../_images/fig_bm7051.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14083.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18462.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14083.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213711.png

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

Summary

../../_images/fig_times23551.png

(a) Computation time