mp-22856-2/Bi2S3/harm

Harmonic properties

../../_images/fig_bandos_pr13109.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17506.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13109.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212786.png

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

Summary

../../_images/fig_times22150.png

(a) Computation time