mp-662553/B2Pb2S5/harm

Harmonic properties

../../_images/fig_bandos_pr5349.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7689.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5349.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25154.png

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

Summary

../../_images/fig_times9670.png

(a) Computation time