mp-1079101/PbS/harm

Harmonic properties

../../_images/fig_bandos_pr16915.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21223.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16914.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216468.png

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

Summary

../../_images/fig_times27581.png

(a) Computation time