mp-559037/Rb3Nb6SBr17/harm

Harmonic properties

../../_images/fig_bandos_pr7840.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11002.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7840.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27603.png

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

Summary

../../_images/fig_times13822.png

(a) Computation time