mp-989634/CaTcN3/harm

Harmonic properties

../../_images/fig_bandos_pr865.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos771.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo865.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2760.png

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

Summary

../../_images/fig_times1274.png

(a) Computation time