mp-29057/Nb3SBr7/harm

Harmonic properties

../../_images/fig_bandos_pr11377.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15366.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11377.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211093.png

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

Summary

../../_images/fig_times19412.png

(a) Computation time