mp-17875/Ca6GaN5/harm

Harmonic properties

../../_images/fig_bandos_pr14051.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18430.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14051.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213679.png

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

Summary

../../_images/fig_times23508.png

(a) Computation time