mp-1106080/Ba3IrC3N3/harm

Harmonic properties

../../_images/fig_bandos_pr16255.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20700.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16254.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215848.png

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

Summary

../../_images/fig_times26750.png

(a) Computation time