mp-1029418/KSi2N3/harm

Harmonic properties

../../_images/fig_bandos_pr17187.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21589.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17186.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216728.png

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

Summary

../../_images/fig_times28052.png

(a) Computation time