mp-12334-2/KTlC4N4/harm

Harmonic properties

../../_images/fig_bandos_pr15605.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20015.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15604.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215200.png

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

Summary

../../_images/fig_times25771.png

(a) Computation time