mp-6051/K2HgC4N4/harm

Harmonic properties

../../_images/fig_bandos_pr6607.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9498.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6607.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26397.png

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

Summary

../../_images/fig_times11857.png

(a) Computation time