mp-4035/RbReO4/harm

Harmonic properties

../../_images/fig_bandos_pr10310.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14262.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10310.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4156.png

(a) Grüneisen parameters

../../_images/fig_gruneisen4156.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc210059.png

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

Summary

../../_images/fig_times17813.png

(a) Computation time