mp-27488/Ta3N5/harm

Harmonic properties

../../_images/fig_bandos_pr12117.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16209.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12117.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211818.png

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

Summary

../../_images/fig_times20531.png

(a) Computation time