mp-554758-2/SiP2O7/harm

Harmonic properties

../../_images/fig_bandos_pr9075.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12793.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9075.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28837.png

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

Summary

../../_images/fig_times15882.png

(a) Computation time