mp-1020615/Y2SiP4O15/harm

Harmonic properties

../../_images/fig_bandos_pr107.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos123.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo107.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2106.png

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

Summary

../../_images/fig_times182.png

(a) Computation time