mp-2201-2/PbSe/harm

Harmonic properties

../../_images/fig_bandos_pr13542.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17904.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13542.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213171.png

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

Summary

../../_images/fig_times22781.png

(a) Computation time