mp-28782/Na3PS4/harm

Harmonic properties

../../_images/fig_bandos_pr11630.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15636.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11630.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4841.png

(a) Grüneisen parameters

../../_images/fig_gruneisen4841.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc211342.png

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

Summary

../../_images/fig_times19789.png

(a) Computation time