mp-16929/Pr3Si6N11/harm

Harmonic properties

../../_images/fig_bandos_pr14127.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18525.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14127.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213755.png

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

Summary

../../_images/fig_times23634.png

(a) Computation time