mp-1020056/LiCa3Si2N5/harm

Harmonic properties

../../_images/fig_bandos_pr75.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos86.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo75.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc274.png

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

Summary

../../_images/fig_times132.png

(a) Computation time