mp-641441/PbWO4/harm

Harmonic properties

../../_images/fig_bandos_pr5715.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8221.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5715.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25512.png

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

Summary

../../_images/fig_times10331.png

(a) Computation time