mp-34326/Li6Br3N/harm

Harmonic properties

../../_images/fig_bandos_pr10473.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14408.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10473.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210215.png

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

Summary

../../_images/fig_times18040.png

(a) Computation time