mp-5594/Sc2Si2O7/harm

Harmonic properties

../../_images/fig_bandos_pr10013.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13948.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10013.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29766.png

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

Summary

../../_images/fig_times17383.png

(a) Computation time